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

• ChemBase编号: 706514
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2n(c(nc2)C)C)CC1)Cc1ccccc1
• Canonical SMILES: Cn1c(cnc1C)CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H26N6O/c1-15-21-12-18(24(15)2)14-25-10-8-17(9-11-25)19-22-23-20(27)26(19)13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: NJTAGLQENBDBHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.503993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0614179
• LogD (pH = 7.4): 0.880344
• Log P: 1.7476616
• 摩尔折射率: 105.1835 cm^3
• 极化性: 39.97224 Å^3
• 极化表面积: 65.76 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: -0.33
• LOG S: -2.9
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5