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

• ChemBase编号: 336774
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1sc2c(c1)CC(CC2)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H22N4OS/c1-11-5-6-13-12(8-11)9-14(23-13)17(22)18-10-16-20-19-15-4-2-3-7-21(15)16/h9,11H,2-8,10H2,1H3,(H,18,22)
• InChIKey: PITHTODPTIFPNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4938965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.568804
• LogD (pH = 7.4): 2.5691817
• Log P: 2.5691867
• 摩尔折射率: 92.8362 cm^3
• 极化性: 34.027176 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: 2.88
• LOG S: -4.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3