3-(1H-pyrazol-3-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 743125
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C15H20N6O/c22-15(14-19-18-13-5-1-2-9-21(13)14)20-8-3-4-11(10-20)12-6-7-16-17-12/h6-7,11H,1-5,8-10H2,(H,16,17)
• InChIKey: HTMSTEYUDXRLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-3-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-(1H-pyrazol-3-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• 别名: 3-{[3-(1H-pyrazol-3-yl)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 14.342578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44918054
• LogD (pH = 7.4): 0.44933563
• Log P: 0.44933766
• 摩尔折射率: 84.3328 cm^3
• 极化性: 30.517075 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.62
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2