4-(4-chlorophenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide

• ChemBase编号: 739824
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n12c(nnc1CCCC2)CNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1nnc2n1CCCC2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O/c18-14-9-7-13(8-10-14)4-3-6-17(23)19-12-16-21-20-15-5-1-2-11-22(15)16/h7-10H,1-6,11-12H2,(H,19,23)
• InChIKey: QUDGOKYJNYHOQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.818579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2575572
• LogD (pH = 7.4): 2.2579336
• Log P: 2.2579398
• 摩尔折射率: 92.0356 cm^3
• 极化性: 34.630215 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.48
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6