N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 404477
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C21H22N4O2/c1-13-4-3-5-17(22-13)20(15-6-7-15)23-21(26)19-12-18(24-25-19)14-8-10-16(27-2)11-9-14/h3-5,8-12,15,20H,6-7H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: SVKJSXJOXFIJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[cyclopropyl(6-methyl-2-pyridinyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.450201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7895489
• LogD (pH = 7.4): 2.8546176
• Log P: 2.859328
• Molar Refractivity: 103.0377 cm^3
• Polarizability: 40.537117 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -2.18
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6