4-(2-methylphenyl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole

• ChemBase编号: 362122
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1(nc(c(c1C)C)C)Cc1n(c2c(C)cccc2)cnn1
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1nncn1c1ccccc1C
• InChI: InChI=1S/C16H19N5/c1-11-7-5-6-8-15(11)20-10-17-18-16(20)9-21-14(4)12(2)13(3)19-21/h5-8,10H,9H2,1-4H3
• InChIKey: DXXAPHJTZITCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenyl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-methylphenyl)-3-[(trimethylpyrazol-1-yl)methyl]-1,2,4-triazole
• 别名: 4-(2-methylphenyl)-3-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3567383
• LogD (pH = 7.4): 2.359201
• Log P: 2.3592324
• 摩尔折射率: 106.8892 cm^3
• 极化性: 31.750196 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.25
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3