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

• ChemBase编号: 327229
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)CCc2nc[nH]c2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C)CCc1c[nH]cn1
• InChI: InChI=1S/C20H24N6O2/c1-24-20(28)26(17-5-3-2-4-6-17)19(23-24)15-9-11-25(12-10-15)18(27)8-7-16-13-21-14-22-16/h2-6,13-15H,7-12H2,1H3,(H,21,22)
• InChIKey: QBQDKTBZKBGJOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4974256
• LogD (pH = 7.4): 1.2394577
• Log P: 1.2933267
• 摩尔折射率: 104.588 cm^3
• 极化性: 39.820904 Å^3
• 极化表面积: 84.9 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: -0.42
• LOG S: -2.92
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5