2-[1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 540033
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)[nH]c2c(c1C)cccc2F
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C22H21FN4O/c1-12-8-9-16-17(11-12)25-21(24-16)18-7-4-10-27(18)22(28)19-13(2)14-5-3-6-15(23)20(14)26-19/h3,5-6,8-9,11,18,26H,4,7,10H2,1-2H3,(H,24,25)
• InChIKey: URCHSSINFUYMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.395902
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9989798
• LogD (pH = 7.4): 4.158647
• Log P: 4.1611977
• 摩尔折射率: 106.329 cm^3
• 极化性: 42.10421 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.99
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2