1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 766897
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-14-6-8-16-17(12-14)23-20(22-16)18-5-3-11-24(18)19(25)9-7-15-4-2-10-21-13-15/h2,4,6,8,10,12-13,18H,3,5,7,9,11H2,1H3,(H,22,23)
• InChIKey: JCLPCFJSZFNPJQ-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]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 6-methyl-2-{1-[3-(3-pyridinyl)propanoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.439159
• LogD (pH = 7.4): 2.6895132
• Log P: 2.6933727
• 摩尔折射率: 96.6029 cm^3
• 极化性: 38.4859 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4