2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 616145
• 分子式: C23H23FN4O
• 平均质量: 390.4533232
• 单一同位素质量: 390.1855896
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)Cc2c([nH]c3c2cccc3F)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C23H23FN4O/c1-13-8-9-18-19(11-13)27-23(26-18)20-7-4-10-28(20)21(29)12-16-14(2)25-22-15(16)5-3-6-17(22)24/h3,5-6,8-9,11,20,25H,4,7,10,12H2,1-2H3,(H,26,27)
• InChIKey: VVRRWXPKZCXLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-{1-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603273
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7452009
• LogD (pH = 7.4): 3.9049644
• Log P: 3.9075017
• 摩尔折射率: 110.6114 cm^3
• 极化性: 44.156876 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 3.69
• LOG S: -6.31
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3