4-ethyl-1-methyl-3-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 754420
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2ccc(c3n[nH]cc3)cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H24N6O2/c1-3-26-18(23-24(2)20(26)28)16-5-4-12-25(13-16)19(27)15-8-6-14(7-9-15)17-10-11-21-22-17/h6-11,16H,3-5,12-13H2,1-2H3,(H,21,22)
• InChIKey: HIRUZYYNFNDUOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3050148
• LogD (pH = 7.4): 2.3051615
• Log P: 2.3051634
• 摩尔折射率: 106.6732 cm^3
• 极化性: 40.94754 Å^3
• 极化表面积: 84.9 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: -0.83
• LOG S: -2.58
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4