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N-{[7-(5-acetylthiophene-3-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

ChemBase ID: 470188
Molecular Formular: C24H27N5O3S
Molecular Mass: 465.56788
Monoisotopic Mass: 465.18346075
SMILES and InChIs

SMILES:
c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)c3cc(sc3)C(=O)C)CC2)cnc1C
Canonical SMILES:
CCc1cc(n(n1)C)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1csc(c1)C(=O)C
InChI:
InChI=1S/C24H27N5O3S/c1-5-18-9-21(28(4)27-18)23(31)26-11-20-14(2)25-10-17-12-29(7-6-19(17)20)24(32)16-8-22(15(3)30)33-13-16/h8-10,13H,5-7,11-12H2,1-4H3,(H,26,31)
InChIKey:
OGPCEMNFDHTCIY-UHFFFAOYSA-N

Cite this record

CBID:470188 http://www.chembase.cn/molecule-470188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[7-(5-acetylthiophene-3-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
IUPAC Traditional name
N-{[7-(5-acetylthiophene-3-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-ethyl-2-methylpyrazole-3-carboxamide
Synonyms
N-({7-[(5-acetyl-3-thienyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33912592 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.034836  H Acceptors
H Donor LogD (pH = 5.5) 1.2274921 
LogD (pH = 7.4) 1.395709  Log P 1.3983831 
Molar Refractivity 139.1663 cm3 Polarizability 47.3307 Å3
Polar Surface Area 97.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.85  LOG S -6.65 
Polar Surface Area 97.19 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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