2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 446221
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)Cc2sc(nc2C)C)CCC1
• Canonical SMILES: Cc1nc(c(s1)CC(=O)N1CCCC1c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H22N4OS/c1-12-17(25-13(2)20-12)11-18(24)23-10-6-9-16(23)19-21-14-7-4-5-8-15(14)22(19)3/h4-5,7-8,16H,6,9-11H2,1-3H3
• InChIKey: JEWKYXSJDKPXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1406536
• LogD (pH = 7.4): 2.2212636
• Log P: 2.2223983
• 摩尔折射率: 98.039 cm^3
• 极化性: 38.813457 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3