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

• ChemBase ID: 420314
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C(=O)N(Cc2ccc(cc2)O)Cc2ccncc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccc(cc1)O)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O2/c1-2-3-17-12-19(23-22-17)20(26)24(14-16-8-10-21-11-9-16)13-15-4-6-18(25)7-5-15/h4-12,25H,2-3,13-14H2,1H3,(H,22,23)
• InChIKey: VITGSZHEPPYHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyphenyl)methyl]-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(4-hydroxyphenyl)methyl]-5-propyl-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(4-hydroxybenzyl)-3-propyl-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.302153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5898216
• LogD (pH = 7.4): 2.6926305
• Log P: 2.6996064
• Molar Refractivity: 101.3633 cm^3
• Polarizability: 37.990864 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -0.84
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7