N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase编号: 384115
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(n(cnn1)C)C(NC(=O)c1sc2c(c1)CCCCC2)C
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)NC(c1nncn1C)C
• InChI: InChI=1S/C15H20N4OS/c1-10(14-18-16-9-19(14)2)17-15(20)13-8-11-6-4-3-5-7-12(11)21-13/h8-10H,3-7H2,1-2H3,(H,17,20)
• InChIKey: HVAMBLRZDVWMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC传统名: N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• 别名: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.583637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5007458
• LogD (pH = 7.4): 2.5008626
• Log P: 2.500864
• 摩尔折射率: 85.4455 cm^3
• 极化性: 31.153404 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.05
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3