3-{[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 671793
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(ccc1)C)Cc1[nH]c(=O)[nH]n1
• Canonical SMILES: CC(Cc1nn(c(n1)Cc1n[nH]c(=O)[nH]1)c1cccc(c1)C)C
• InChI: InChI=1S/C16H20N6O/c1-10(2)7-14-17-15(9-13-18-16(23)20-19-13)22(21-14)12-6-4-5-11(3)8-12/h4-6,8,10H,7,9H2,1-3H3,(H2,18,19,20,23)
• InChIKey: PEFCINICSYOWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0774417
• LogD (pH = 7.4): 4.04494
• Log P: 4.0778937
• 摩尔折射率: 88.3426 cm^3
• 极化性: 33.44254 Å^3
• 极化表面积: 84.2 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: 2.96
• LOG S: -4.01
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5