4-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 658354
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n12c(=O)n(nc1CCC(C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C)C2)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1CCc2n(C1)c(=O)n(n2)C
• InChI: InChI=1S/C19H23N5O3/c1-13-3-6-15(7-4-13)23-10-9-22(12-17(23)25)18(26)14-5-8-16-20-21(2)19(27)24(16)11-14/h3-4,6-7,14H,5,8-12H2,1-2H3
• InChIKey: ZSEHVAYHMWVRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-methyl-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 2-methyl-6-{[4-(4-methylphenyl)-3-oxo-1-piperazinyl]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: 15.305662
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6963745
• LogD (pH = 7.4): 0.69637454
• Log P: 0.69637454
• 摩尔折射率: 98.7068 cm^3
• 极化性: 37.536816 Å^3
• 极化表面积: 76.53 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: 0
• Log P: -1.22
• LOG S: -2.16
• 极化表面积: 80.44 Å^2
• 可自由旋转的化学键: 2