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

• ChemBase编号: 696944
• 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)C1CN(Cc2[nH]c(nc2C)CC)CCC1)c1ccccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-3-18-21-14(2)17(22-18)13-25-11-7-8-15(12-25)19-23-24-20(27)26(19)16-9-5-4-6-10-16/h4-6,9-10,15H,3,7-8,11-13H2,1-2H3,(H,21,22)(H,24,27)
• InChIKey: NIBDYBXLAFESNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16909292
• LogD (pH = 7.4): 2.114256
• Log P: 2.4452844
• 摩尔折射率: 104.5162 cm^3
• 极化性: 39.96242 Å^3
• 极化表面积: 76.62 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: 2
• Log P: 0.5
• LOG S: -2.3
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 5