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

• ChemBase编号: 539381
• 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)CC1CCN(C(=O)Cn2nccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C19H22N6O2/c26-18(14-24-10-4-9-20-24)23-11-7-15(8-12-23)13-17-21-22-19(27)25(17)16-5-2-1-3-6-16/h1-6,9-10,15H,7-8,11-14H2,(H,22,27)
• InChIKey: JTHRHCKPEZMNRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.326192
• LogD (pH = 7.4): 1.3240283
• Log P: 1.3263327
• 摩尔折射率: 110.8148 cm^3
• 极化性: 37.97936 Å^3
• 极化表面积: 82.83 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: 1
• Log P: 0.34
• LOG S: -3.47
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5