5-{1-[4-(1H-imidazol-1-yl)benzoyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 655839
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C21H22N4O2S/c1-23(2)21(27)19-10-9-18(28-19)17-4-3-12-25(17)20(26)15-5-7-16(8-6-15)24-13-11-22-14-24/h5-11,13-14,17H,3-4,12H2,1-2H3
• InChIKey: VEKIHSGBSYMUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[4-(1H-imidazol-1-yl)benzoyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[4-(imidazol-1-yl)benzoyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-{1-[4-(1H-imidazol-1-yl)benzoyl]-2-pyrrolidinyl}-N,N-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0924156
• LogD (pH = 7.4): 2.535205
• Log P: 2.5677536
• 摩尔折射率: 120.2478 cm^3
• 极化性: 41.667854 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.47
• LOG S: -3.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4