4-chloro-1-methyl-3-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]-1H-indazole

• ChemBase编号: 690424
• 分子式: C21H20ClN5
• 平均质量: 377.87
• 单一同位素质量: 377.14072335
• SMILES: c1(c2n(cnc2c2ccccc2)C2CCNC2)nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1n(cnc1c1ccccc1)C1CCNC1
• InChI: InChI=1S/C21H20ClN5/c1-26-17-9-5-8-16(22)18(17)20(25-26)21-19(14-6-3-2-4-7-14)24-13-27(21)15-10-11-23-12-15/h2-9,13,15,23H,10-12H2,1H3
• InChIKey: ZBMDFBXCMIGKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-[5-phenyl-3-(pyrrolidin-3-yl)imidazol-4-yl]indazole
• 别名: 4-chloro-1-methyl-3-(4-phenyl-1-pyrrolidin-3-yl-1H-imidazol-5-yl)-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4346848
• LogD (pH = 7.4): 0.6714049
• Log P: 3.6991854
• 摩尔折射率: 118.6423 cm^3
• 极化性: 45.181812 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.0
• LOG S: -5.22
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3