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

• ChemBase编号: 427281
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(n[nH]2)c2c(O)cccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H22N6O3/c1-2-25-17(22-23-19(25)28)12-7-9-24(10-8-12)18(27)15-11-14(20-21-15)13-5-3-4-6-16(13)26/h3-6,11-12,26H,2,7-10H2,1H3,(H,20,21)(H,23,28)
• InChIKey: WQCPPIHIPOMQDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.795435
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5417898
• LogD (pH = 7.4): 1.5250643
• Log P: 1.5420157
• 摩尔折射率: 103.7889 cm^3
• 极化性: 39.74459 Å^3
• 极化表面积: 113.92 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: 5
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.16
• 极化表面积: 119.9 Å^2
• 可自由旋转的化学键: 4