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

• ChemBase编号: 721136
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: s1c(C2N(Cc3ccc(c4ncccc4)cc3)CCC2)ccc1C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C23H25N3OS/c1-2-24-23(27)22-13-12-21(28-22)20-7-5-15-26(20)16-17-8-10-18(11-9-17)19-6-3-4-14-25-19/h3-4,6,8-14,20H,2,5,7,15-16H2,1H3,(H,24,27)
• InChIKey: XVWRMPCNCNFTAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.958105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7395257
• LogD (pH = 7.4): 3.5394216
• Log P: 4.3965287
• 摩尔折射率: 114.4295 cm^3
• 极化性: 45.179752 Å^3
• 极化表面积: 45.23 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: 4.05
• LOG S: -5.52
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6