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

• ChemBase编号: 721245
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2[nH]cnc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(c1cnc[nH]1)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H22N6O2/c1-23-19(27)25(15-5-3-2-4-6-15)17(22-23)11-14-7-9-24(10-8-14)18(26)16-12-20-13-21-16/h2-6,12-14H,7-11H2,1H3,(H,20,21)
• InChIKey: KOWQSHJZLFULDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.44951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95936126
• LogD (pH = 7.4): 1.0973432
• Log P: 1.1032794
• 摩尔折射率: 100.812 cm^3
• 极化性: 37.781185 Å^3
• 极化表面积: 84.9 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: -0.72
• LOG S: -2.57
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4