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

• ChemBase编号: 501141
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2c(c3ncc[nH]3)cccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H24N6O2/c1-2-26-17(23-24-20(26)28)13-14-7-11-25(12-8-14)19(27)16-6-4-3-5-15(16)18-21-9-10-22-18/h3-6,9-10,14H,2,7-8,11-13H2,1H3,(H,21,22)(H,24,28)
• InChIKey: LFZLERUTUWXZBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.511444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1175818
• LogD (pH = 7.4): 1.663975
• Log P: 1.6832219
• 摩尔折射率: 116.1104 cm^3
• 极化性: 40.285614 Å^3
• 极化表面积: 93.69 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: 2
• Log P: 1.69
• LOG S: -3.42
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 5