N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 512910
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: [nH]1c(nnc1CNC(=O)c1sc(cc1)C1NCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C18H19N5OS/c24-18(15-9-8-14(25-15)13-7-4-10-19-13)20-11-16-21-17(23-22-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,13,19H,4,7,10-11H2,(H,20,24)(H,21,22,23)
• InChIKey: OMBIWJXHIJCCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.007531
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3039008
• LogD (pH = 7.4): -0.1702327
• Log P: 1.1018504
• 摩尔折射率: 109.3785 cm^3
• 极化性: 37.6316 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5