3-(4-methoxyphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 589921
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C19H20N4O2/c1-12-5-4-10-20-18(12)13(2)21-19(24)17-11-16(22-23-17)14-6-8-15(25-3)9-7-14/h4-11,13H,1-3H3,(H,21,24)(H,22,23)/t13-/m0/s1
• InChIKey: QYXSYRCDFXHWAC-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.450706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7695968
• LogD (pH = 7.4): 2.8132164
• Log P: 2.81761
• 摩尔折射率: 96.294 cm^3
• 极化性: 37.58213 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.68
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5