3-ethyl-2-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indole

• ChemBase编号: 523591
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N2C(c3c(nc[nH]3)CC2)c2cnccc2)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCc2c(C1c1cccnc1)[nH]cn2
• InChI: InChI=1S/C22H21N5O/c1-2-15-16-7-3-4-8-17(16)26-19(15)22(28)27-11-9-18-20(25-13-24-18)21(27)14-6-5-10-23-12-14/h3-8,10,12-13,21,26H,2,9,11H2,1H3,(H,24,25)
• InChIKey: JRSHSGYNQOIKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-2-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indole
• IUPAC传统名: 3-ethyl-2-[4-(pyridin-3-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indole
• 别名: 5-[(3-ethyl-1H-indol-2-yl)carbonyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.094244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7721466
• LogD (pH = 7.4): 2.3893814
• Log P: 2.4102752
• 摩尔折射率: 107.8386 cm^3
• 极化性: 41.87499 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.46
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3