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

• ChemBase编号: 620168
• 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)c2c(nc[nH]2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-13-17(21-12-20-13)18(26)24-9-7-14(8-10-24)11-16-22-23-19(27)25(16)15-5-3-2-4-6-15/h2-6,12,14H,7-11H2,1H3,(H,20,21)(H,23,27)
• InChIKey: XOHKIBTVDYBXPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.618199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8794977
• LogD (pH = 7.4): 1.0065587
• Log P: 1.0109735
• 摩尔折射率: 100.5068 cm^3
• 极化性: 37.707516 Å^3
• 极化表面积: 93.69 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: 2
• Log P: -0.02
• LOG S: -3.17
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4