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

• ChemBase编号: 858526
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(sc2c(c1)CC(CC2)CCC)C(=O)Nn1cnnc1
• Canonical SMILES: CCCC1CCc2c(C1)cc(s2)C(=O)Nn1cnnc1
• InChI: InChI=1S/C14H18N4OS/c1-2-3-10-4-5-12-11(6-10)7-13(20-12)14(19)17-18-8-15-16-9-18/h7-10H,2-6H2,1H3,(H,17,19)
• InChIKey: GVERRRZVFLOJQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.060818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1636188
• LogD (pH = 7.4): 2.163656
• Log P: 2.1636574
• 摩尔折射率: 82.2369 cm^3
• 极化性: 29.58268 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: 3.17
• LOG S: -4.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4