6-methyl-2-[1-(1-methyl-1H-indole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 717331
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2c3ccn(c3ccc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C22H22N4O/c1-14-8-9-17-18(13-14)24-21(23-17)20-7-4-11-26(20)22(27)16-5-3-6-19-15(16)10-12-25(19)2/h3,5-6,8-10,12-13,20H,4,7,11H2,1-2H3,(H,23,24)
• InChIKey: IOVMPSNUBKTXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[1-(1-methyl-1H-indole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[1-(1-methylindole-4-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[(1-methyl-1H-indol-4-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6465266
• LogD (pH = 7.4): 3.8062131
• Log P: 3.8087492
• 摩尔折射率: 106.0906 cm^3
• 极化性: 42.4966 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: 2.52
• LOG S: -5.08
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2