N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 692499
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(scc2c1CCCC2)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C15H20N4OS/c1-2-7-19-10-17-18-13(19)8-16-15(20)14-12-6-4-3-5-11(12)9-21-14/h9-10H,2-8H2,1H3,(H,16,20)
• InChIKey: TXLOGSBNMXPPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.710171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2343035
• LogD (pH = 7.4): 2.2344205
• Log P: 2.234422
• 摩尔折射率: 85.6851 cm^3
• 极化性: 31.149523 Å^3
• 极化表面积: 59.81 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: 1.92
• LOG S: -3.06
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5