4-ethyl-3-[(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 524064
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H24N6O2/c1-3-25-16(21-22-19(25)27)11-14-6-9-23(10-7-14)18(26)15-12-24-8-4-5-13(2)17(24)20-15/h4-5,8,12,14H,3,6-7,9-11H2,1-2H3,(H,22,27)
• InChIKey: TVNATGYYNUJTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4544752
• LogD (pH = 7.4): 1.462089
• Log P: 1.462497
• 摩尔折射率: 102.6016 cm^3
• 极化性: 37.96141 Å^3
• 极化表面积: 82.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.97
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4