2-(1H-indol-3-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 392541
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1c[nH]c2c1cccc2)C)C)c1ncccc1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C21H21N5O/c1-14(18-13-24-26(15(18)2)20-9-5-6-10-22-20)25-21(27)11-16-12-23-19-8-4-3-7-17(16)19/h3-10,12-14,23H,11H2,1-2H3,(H,25,27)
• InChIKey: MZSROEAVRDWXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(1H-indol-3-yl)-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.240068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9295757
• LogD (pH = 7.4): 2.929701
• Log P: 2.9297025
• 摩尔折射率: 105.8704 cm^3
• 极化性: 40.981247 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.96
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5