1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 686753
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCCn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H25N5O/c1-14-7-8-16-17(13-14)23-20(22-16)18-5-3-11-25(18)19(26)6-4-10-24-12-9-21-15(24)2/h7-9,12-13,18H,3-6,10-11H2,1-2H3,(H,22,23)
• InChIKey: FOACBJRWAUIKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 6-methyl-2-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8854444
• LogD (pH = 7.4): 1.8130519
• Log P: 2.0606563
• 摩尔折射率: 100.6824 cm^3
• 极化性: 39.792164 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.19
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5