5-(oxolan-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}thiophene-2-carboxamide

• ChemBase编号: 457131
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H20N4O2S/c21-16(13-7-6-12(23-13)11-4-3-9-22-11)17-10-15-19-18-14-5-1-2-8-20(14)15/h6-7,11H,1-5,8-10H2,(H,17,21)
• InChIKey: APHQBCWZYIKNON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.733219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.170872
• LogD (pH = 7.4): 1.1712495
• Log P: 1.1712545
• 摩尔折射率: 89.4297 cm^3
• 极化性: 33.080147 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.2
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4