3-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 688353
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C19H27N5O3/c1-5-24-16(20-21-19(24)27)11-14-6-8-23(9-7-14)18(26)15-10-12(2)13(3)22(4)17(15)25/h10,14H,5-9,11H2,1-4H3,(H,21,27)
• InChIKey: DQXJHKQEVFUUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1,5,6-trimethylpyridin-2-one
• 别名: 3-({4-[(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)-1,5,6-trimethylpyridin-2(1H)-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): 0.41930327
• LogD (pH = 7.4): 0.41900182
• Log P: 0.419308
• 摩尔折射率: 103.8572 cm^3
• 极化性: 38.58987 Å^3
• 极化表面积: 85.32 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: 0.73
• LOG S: -2.55
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4