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

• ChemBase编号: 550855
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C1CCc2n(C1)c(=O)n(n2)C
• InChI: InChI=1S/C18H26N6O2/c1-3-12-10-19-20-16(12)13-6-8-23(9-7-13)17(25)14-4-5-15-21-22(2)18(26)24(15)11-14/h10,13-14H,3-9,11H2,1-2H3,(H,19,20)
• InChIKey: HTLAGLCQSLEJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 6-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 6-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methyl-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: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9533995
• LogD (pH = 7.4): 0.95353574
• Log P: 0.95353746
• 摩尔折射率: 98.2265 cm^3
• 极化性: 36.826687 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: -0.77
• LOG S: -2.47
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 3