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

• ChemBase编号: 404477
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[cyclopropyl(6-methyl-2-pyridinyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.450201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7895489
• LogD (pH = 7.4): 2.8546176
• Log P: 2.859328
• 摩尔折射率: 103.0377 cm^3
• 极化性: 40.537117 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.18
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6