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

• ChemBase编号: 707359
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2nc(c[nH]2)C)CC1)C)Cc1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-15-12-21-18(22-15)14-25-10-8-17(9-11-25)19-23-24(2)20(27)26(19)13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: DREHJPQQRVOPKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19253288
• LogD (pH = 7.4): 1.67691
• Log P: 1.9091324
• 摩尔折射率: 104.7838 cm^3
• 极化性: 40.055058 Å^3
• 极化表面积: 67.83 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: 0.37
• LOG S: -2.19
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5