N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 388602
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C22H23N5O/c1-14-6-7-15(2)21-20(14)18(16(3)26-21)11-19(28)25-12-17-5-4-8-24-22(17)27-10-9-23-13-27/h4-10,13,26H,11-12H2,1-3H3,(H,25,28)
• InChIKey: PFOSIHNALAEQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.523486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.766296
• LogD (pH = 7.4): 3.193446
• Log P: 3.2173164
• 摩尔折射率: 121.1207 cm^3
• 极化性: 42.675537 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: 1.93
• LOG S: -3.57
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5