N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzothiophene-5-carboxamide

• ChemBase编号: 573667
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H16N4OS/c21-16(12-4-5-13-11(9-12)6-8-22-13)17-10-15-19-18-14-3-1-2-7-20(14)15/h4-6,8-9H,1-3,7,10H2,(H,17,21)
• InChIKey: IUQQEEWLYSEWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzothiophene-5-carboxamide
• 别名: N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.793391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6602346
• LogD (pH = 7.4): 1.6606125
• Log P: 1.6606172
• 摩尔折射率: 87.3175 cm^3
• 极化性: 33.173286 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3