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

• ChemBase编号: 712612
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(c3ncc[nH]3)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N6O2/c1-2-25-17(22-23-19(25)27)13-6-10-24(11-7-13)18(26)15-5-3-4-14(12-15)16-20-8-9-21-16/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,20,21)(H,23,27)
• InChIKey: BESUTBMVCDTYMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.506379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83030224
• LogD (pH = 7.4): 1.4658049
• Log P: 1.4946204
• 摩尔折射率: 111.5353 cm^3
• 极化性: 38.44324 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: 1.16
• LOG S: -2.86
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4