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

• ChemBase编号: 599081
• 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)c2ccc(n3nccc3)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H22N6O2/c1-2-24-17(21-22-19(24)27)14-8-12-23(13-9-14)18(26)15-4-6-16(7-5-15)25-11-3-10-20-25/h3-7,10-11,14H,2,8-9,12-13H2,1H3,(H,22,27)
• InChIKey: HMKFNLGULSQVPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6740776
• LogD (pH = 7.4): 1.6738261
• Log P: 1.6741387
• 摩尔折射率: 101.8406 cm^3
• 极化性: 38.441555 Å^3
• 极化表面积: 82.83 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: 1.68
• LOG S: -3.3
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4