3-(1H-pyrazol-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperidine-1-carboxamide

• ChemBase编号: 356935
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12n(cnn2)cccc1NC(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1cccn2c1nnc2
• InChI: InChI=1S/C15H17N7O/c23-15(18-13-4-2-8-22-10-17-20-14(13)22)21-7-1-3-11(9-21)12-5-6-16-19-12/h2,4-6,8,10-11H,1,3,7,9H2,(H,16,19)(H,18,23)
• InChIKey: CCUSHDGQRDYGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperidine-1-carboxamide
• IUPAC传统名: 3-(1H-pyrazol-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperidine-1-carboxamide
• 别名: 3-(1H-pyrazol-3-yl)-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9980345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.011492026
• LogD (pH = 7.4): 0.011670821
• Log P: 0.011778525
• 摩尔折射率: 89.4068 cm^3
• 极化性: 31.505907 Å^3
• 极化表面积: 91.21 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: 2
• Log P: 0.03
• LOG S: -2.81
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 2