1-[(2-methylphenyl)methyl]-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 467762
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1n(c(c(c1C)CCc1n(ncn1)Cc1c(C)cccc1)C)C
• Canonical SMILES: Cc1ccccc1Cn1ncnc1CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H23N5/c1-13-7-5-6-8-16(13)11-23-18(19-12-20-23)10-9-17-14(2)21-22(4)15(17)3/h5-8,12H,9-11H2,1-4H3
• InChIKey: CBVPOTMEHIPKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2-methylbenzyl)-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-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): 3.1097696
• LogD (pH = 7.4): 3.1132016
• Log P: 3.1132455
• 摩尔折射率: 116.1975 cm^3
• 极化性: 34.583576 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.75
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5