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

• ChemBase编号: 838839
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: s1c(C2N(Cc3ccc(n4cncc4)cc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H20N4OS/c20-19(24)18-8-7-17(25-18)16-2-1-10-22(16)12-14-3-5-15(6-4-14)23-11-9-21-13-23/h3-9,11,13,16H,1-2,10,12H2,(H2,20,24)
• InChIKey: YUILBTFWZQZJIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.492647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34715292
• LogD (pH = 7.4): 1.8479624
• Log P: 2.7638059
• 摩尔折射率: 110.1253 cm^3
• 极化性: 38.506466 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.85
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5