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

• ChemBase编号: 790979
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2n(ncc2)CCC)CCC1)CC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H24N6O2/c1-3-9-22-13(7-8-17-22)15(23)20-10-5-6-12(11-20)14-18-19-16(24)21(14)4-2/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,24)
• InChIKey: OZOJWXWEXLWSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(1-propyl-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-(2-propylpyrazole-3-carbonyl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(1-propyl-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: 10.133051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97139597
• LogD (pH = 7.4): 0.9706771
• Log P: 0.9714192
• 摩尔折射率: 101.3784 cm^3
• 极化性: 33.676254 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.68
• LOG S: -1.5
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5