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

• ChemBase编号: 640960
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCc1ncnn1C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C15H20N4OS/c1-10-3-4-12-11(7-10)8-13(21-12)15(20)16-6-5-14-17-9-18-19(14)2/h8-10H,3-7H2,1-2H3,(H,16,20)
• InChIKey: JCAHZQGBKRNHTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.647363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6080465
• LogD (pH = 7.4): 2.6081476
• Log P: 2.608149
• 摩尔折射率: 95.6084 cm^3
• 极化性: 31.14592 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4