N-(5-hydroxypentyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase编号: 378580
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c12n(ccc(c1)C(=O)NCCCCCO)cnn2
• Canonical SMILES: OCCCCCNC(=O)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C12H16N4O2/c17-7-3-1-2-5-13-12(18)10-4-6-16-9-14-15-11(16)8-10/h4,6,8-9,17H,1-3,5,7H2,(H,13,18)
• InChIKey: UXHQQCVAMDDHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxypentyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC传统名: N-(5-hydroxypentyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• 别名: N-(5-hydroxypentyl)[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.724796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7950783
• LogD (pH = 7.4): -0.7948005
• Log P: -0.7947968
• 摩尔折射率: 70.531 cm^3
• 极化性: 25.112255 Å^3
• 极化表面积: 79.52 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: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -1.84
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6