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

• ChemBase编号: 548136
• 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)c1cc(OC)ccc1)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C19H20N4O2/c1-12-6-5-9-20-18(12)13(2)21-19(24)17-11-16(22-23-17)14-7-4-8-15(10-14)25-3/h4-11,13H,1-3H3,(H,21,24)(H,22,23)/t13-/m0/s1
• InChIKey: FTWFDSHQBBGUPI-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.35167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7695894
• LogD (pH = 7.4): 2.8122606
• Log P: 2.81761
• 摩尔折射率: 96.294 cm^3
• 极化性: 37.58561 Å^3
• 极化表面积: 79.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.63
• 极化表面积: 79.9 Å^2