1-(2,5-dimethylphenyl)-3-methyl-5-(1H-pyrazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 857367
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(n(nc(n1)C)c1c(ccc(c1)C)C)Cn1nccc1
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1Cn1cccn1)C)C
• InChI: InChI=1S/C15H17N5/c1-11-5-6-12(2)14(9-11)20-15(17-13(3)18-20)10-19-8-4-7-16-19/h4-9H,10H2,1-3H3
• InChIKey: DCTDJNPKJWDTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylphenyl)-3-methyl-5-(1H-pyrazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,5-dimethylphenyl)-3-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,5-dimethylphenyl)-3-methyl-5-(1H-pyrazol-1-ylmethyl)-1H-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): 3.0711224
• LogD (pH = 7.4): 3.0712974
• Log P: 3.0712996
• 摩尔折射率: 91.1436 cm^3
• 极化性: 29.974926 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: 2.85
• LOG S: -3.58
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3