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

• ChemBase编号: 527790
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: s1c(C(=O)NCc2ccc(n3ncnc3)cc2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H19N5OS/c24-18(17-8-7-16(25-17)15-2-1-9-20-15)21-10-13-3-5-14(6-4-13)23-12-19-11-22-23/h3-8,11-12,15,20H,1-2,9-10H2,(H,21,24)
• InChIKey: HDIAWRZXYXULPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.923606
• LogD (pH = 7.4): 0.21547219
• Log P: 2.2405684
• 摩尔折射率: 99.3147 cm^3
• 极化性: 37.61882 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5