2-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 406731
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2c(nc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-25-18-10-4-3-8-17(18)23-20(25)19-11-6-12-26(19)22(27)15-13-14-7-5-9-16(14)24-21(15)28-2/h3-4,8,10,13,19H,5-7,9,11-12H2,1-2H3
• InChIKey: ZNCHMVVEMOUFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl)-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2169318
• LogD (pH = 7.4): 3.2961643
• Log P: 3.2972813
• 摩尔折射率: 107.0401 cm^3
• 极化性: 41.732967 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.62
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3