N-ethyl-5-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 435015
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: s1c(C2N(Cc3ccc(n4cncc4)cc3)CCC2)ccc1C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C21H24N4OS/c1-2-23-21(26)20-10-9-19(27-20)18-4-3-12-24(18)14-16-5-7-17(8-6-16)25-13-11-22-15-25/h5-11,13,15,18H,2-4,12,14H2,1H3,(H,23,26)
• InChIKey: XZMSBZJXWAYRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-(1-{[4-(imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-ethyl-5-{1-[4-(1H-imidazol-1-yl)benzyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.958106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23920333
• LogD (pH = 7.4): 2.4343648
• Log P: 3.3442898
• 摩尔折射率: 119.7706 cm^3
• 极化性: 42.19095 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6