2-[1-(5-fluoro-1-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 714718
• 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)n(c2c(c1)cc(cc2)F)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C22H21FN4O/c1-13-5-7-16-17(10-13)25-21(24-16)19-4-3-9-27(19)22(28)20-12-14-11-15(23)6-8-18(14)26(20)2/h5-8,10-12,19H,3-4,9H2,1-2H3,(H,24,25)
• InChIKey: MBFQMYFHKJZWSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.603439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7092347
• LogD (pH = 7.4): 3.8689165
• Log P: 3.8714523
• 摩尔折射率: 106.1845 cm^3
• 极化性: 42.09418 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.29
• LOG S: -5.01
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2