1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 828696
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(n(c(nc1)C)C)CN1C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1cnc(n1C)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H23N5OS/c1-14-21-10-17(24(14)2)11-25-9-3-4-19(25)20(26)23-16-7-5-15(6-8-16)18-12-27-13-22-18/h5-8,10,12-13,19H,3-4,9,11H2,1-2H3,(H,23,26)
• InChIKey: DORGWZSFEIPNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(2,3-dimethylimidazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.065128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4554072
• LogD (pH = 7.4): 2.0749693
• Log P: 2.284822
• 摩尔折射率: 108.3912 cm^3
• 极化性: 42.01978 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5