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

• ChemBase编号: 378902
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2ccc(n3cncc3)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H24N6O2/c1-3-26-18(22-23(2)20(26)28)15-8-11-24(12-9-15)19(27)16-4-6-17(7-5-16)25-13-10-21-14-25/h4-7,10,13-15H,3,8-9,11-12H2,1-2H3
• InChIKey: ZUSOBFLLESZHSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0998226
• LogD (pH = 7.4): 1.542612
• Log P: 1.5751607
• 摩尔折射率: 116.324 cm^3
• 极化性: 40.28744 Å^3
• 极化表面积: 74.04 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: 0
• Log P: -1.02
• LOG S: -2.41
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 4