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

• ChemBase编号: 719972
• 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)C(n2cncc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-14(24-12-9-20-13-24)18(26)23-10-7-15(8-11-23)17-21-22-19(27)25(17)16-5-3-2-4-6-16/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,22,27)
• InChIKey: QHXUQKBYCNMFDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6328125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8636261
• LogD (pH = 7.4): 1.3252568
• Log P: 1.3838414
• 摩尔折射率: 99.6817 cm^3
• 极化性: 37.984665 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: 0.03
• LOG S: -3.21
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4