2-methyl-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 351044
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H26N6O2/c1-26-22(30)28-14-17(7-8-19(28)25-26)21(29)27-11-9-16(10-12-27)20-18(13-23-24-20)15-5-3-2-4-6-15/h2-6,13,16-17H,7-12,14H2,1H3,(H,23,24)
• InChIKey: QNASYKIWCQAIAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.642706
• LogD (pH = 7.4): 1.6427718
• Log P: 1.6427728
• 摩尔折射率: 113.7205 cm^3
• 极化性: 44.11726 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.64
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 3