N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 841741
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: N1(C(=O)c2sccc2)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cccs1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H20N4O2S/c1-14-21-10-12-23(14)16-8-6-15(7-9-16)22-19(25)17-4-2-11-24(17)20(26)18-5-3-13-27-18/h3,5-10,12-13,17H,2,4,11H2,1H3,(H,22,25)
• InChIKey: GPMILDHKHHFBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(2-methylimidazol-1-yl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(2-thienylcarbonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.384913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6482031
• LogD (pH = 7.4): 2.4661727
• Log P: 2.6003878
• 摩尔折射率: 115.857 cm^3
• 极化性: 39.955605 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.46
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4