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N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

ChemBase ID: 450208
Molecular Formular: C20H22N4O2
Molecular Mass: 350.41428
Monoisotopic Mass: 350.17427596
SMILES and InChIs

SMILES:
c1(C(=O)NC(c2ccc(cc2)OC)c2ccncc2)[nH]nc(c1)CCC
Canonical SMILES:
CCCc1n[nH]c(c1)C(=O)NC(c1ccc(cc1)OC)c1ccncc1
InChI:
InChI=1S/C20H22N4O2/c1-3-4-16-13-18(24-23-16)20(25)22-19(15-9-11-21-12-10-15)14-5-7-17(26-2)8-6-14/h5-13,19H,3-4H2,1-2H3,(H,22,25)(H,23,24)
InChIKey:
VQUCAEKXEGWOSD-UHFFFAOYSA-N

Cite this record

CBID:450208 http://www.chembase.cn/molecule-450208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
IUPAC Traditional name
N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
Synonyms
N-[(4-methoxyphenyl)(4-pyridinyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30692983 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.785285  H Acceptors
H Donor LogD (pH = 5.5) 2.5751638 
LogD (pH = 7.4) 2.6782863  Log P 2.6815915 
Molar Refractivity 100.6191 cm3 Polarizability 38.060226 Å3
Polar Surface Area 79.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.5  LOG S -2.59 
Polar Surface Area 79.9 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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