2-(3-cyano-2-methyl-1H-indol-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 774161
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C21H18N6O/c1-15-18(11-22)17-6-2-3-7-19(17)27(15)13-20(28)25-12-16-5-4-8-24-21(16)26-10-9-23-14-26/h2-10,14H,12-13H2,1H3,(H,25,28)
• InChIKey: QRGYMIAEDAYZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3-cyano-2-methylindol-1-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.21057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6594604
• LogD (pH = 7.4): 2.0866106
• Log P: 2.1104808
• 摩尔折射率: 116.4336 cm^3
• 极化性: 40.974606 Å^3
• 极化表面积: 88.53 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: 1
• Log P: 1.23
• LOG S: -3.22
• 极化表面积: 88.53 Å^2
• 可自由旋转的化学键: 5