1-[(4-ethylphenyl)methyl]-5-(1-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 630685
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(c2n(ncn2)Cc2ccc(cc2)CC)nn(cc1)C
• Canonical SMILES: CCc1ccc(cc1)Cn1ncnc1c1ccn(n1)C
• InChI: InChI=1S/C15H17N5/c1-3-12-4-6-13(7-5-12)10-20-15(16-11-17-20)14-8-9-19(2)18-14/h4-9,11H,3,10H2,1-2H3
• InChIKey: IQVKTPAAKHMJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-5-(1-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazole
• 别名: 1-(4-ethylbenzyl)-5-(1-methyl-1H-pyrazol-3-yl)-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): 3.235519
• LogD (pH = 7.4): 3.23553
• Log P: 3.2355301
• 摩尔折射率: 112.0233 cm^3
• 极化性: 30.067318 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.94
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4