3-(4-methoxyphenyl)-N-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 564791
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C(=O)N(Cc2cnccc2)CC(C)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1cccnc1)CC(C)C
• InChI: InChI=1S/C21H24N4O2/c1-15(2)13-25(14-16-5-4-10-22-12-16)21(26)20-11-19(23-24-20)17-6-8-18(27-3)9-7-17/h4-12,15H,13-14H2,1-3H3,(H,23,24)
• InChIKey: WUWZZOWAHAFTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-isobutyl-3-(4-methoxyphenyl)-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.425582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.049597
• LogD (pH = 7.4): 3.1169465
• Log P: 3.1219316
• Molar Refractivity: 105.922 cm^3
• Polarizability: 41.3468 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -2.05
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7