4-ethyl-3-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 749970
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(C(=O)N2CC(c3n(c(=O)[nH]n3)CC)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H24N6O2/c1-4-12-10(3)13(18-17-12)15(23)21-8-6-7-11(9-21)14-19-20-16(24)22(14)5-2/h11H,4-9H2,1-3H3,(H,17,18)(H,20,24)
• InChIKey: NILUQMWHKWZWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.121683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3136171
• LogD (pH = 7.4): 1.312976
• Log P: 1.3137401
• 摩尔折射率: 91.1494 cm^3
• 极化性: 33.60293 Å^3
• 极化表面积: 93.69 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: 2
• Log P: -1.14
• LOG S: -1.96
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4