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

• ChemBase编号: 593906
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(n(ccn1)CC)CN1C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC1C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H23N5OS/c1-2-24-11-9-21-19(24)12-25-10-3-4-18(25)20(26)23-16-7-5-15(6-8-16)17-13-27-14-22-17/h5-9,11,13-14,18H,2-4,10,12H2,1H3,(H,23,26)
• InChIKey: AWDCWJIQVKJRRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.065092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8715383
• LogD (pH = 7.4): 2.6403327
• Log P: 2.6717305
• 摩尔折射率: 108.1486 cm^3
• 极化性: 42.09827 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5