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N-(2H-1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

ChemBase ID: 340208
Molecular Formular: C25H23N5O3S
Molecular Mass: 473.54682
Monoisotopic Mass: 473.15216062
SMILES and InChIs

SMILES:
n1(c(c(cn1)C(=O)NCc1cc2c(OCO2)cc1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
Canonical SMILES:
Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NCc1ccc2c(c1)OCO2)C
InChI:
InChI=1S/C25H23N5O3S/c1-14-9-18(15(2)34-14)20-7-8-26-25(29-20)30-23(17-4-5-17)19(12-28-30)24(31)27-11-16-3-6-21-22(10-16)33-13-32-21/h3,6-10,12,17H,4-5,11,13H2,1-2H3,(H,27,31)
InChIKey:
JNPGNSNBGCYSNI-UHFFFAOYSA-N

Cite this record

CBID:340208 http://www.chembase.cn/molecule-340208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2H-1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
IUPAC Traditional name
N-(2H-1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
Synonyms
N-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13840306 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 13.460967  H Acceptors
H Donor LogD (pH = 5.5) 4.964926 
LogD (pH = 7.4) 4.9649324  Log P 4.964933 
Molar Refractivity 129.7103 cm3 Polarizability 49.55003 Å3
Polar Surface Area 91.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.89  LOG S -7.21 
Polar Surface Area 91.16 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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