3-(ethoxymethyl)-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole

• ChemBase编号: 704387
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: n1(c(nnc1)COCC)c1c(ccc(c1)C)OC
• Canonical SMILES: CCOCc1nncn1c1cc(C)ccc1OC
• InChI: InChI=1S/C13H17N3O2/c1-4-18-8-13-15-14-9-16(13)11-7-10(2)5-6-12(11)17-3/h5-7,9H,4,8H2,1-3H3
• InChIKey: HJDIFBFAXADWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethoxymethyl)-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-(ethoxymethyl)-4-(2-methoxy-5-methylphenyl)-1,2,4-triazole
• 别名: 3-(ethoxymethyl)-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4374157
• LogD (pH = 7.4): 1.4374593
• Log P: 1.43746
• 摩尔折射率: 81.3697 cm^3
• 极化性: 27.030405 Å^3
• 极化表面积: 49.17 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: 0
• Log P: 2.33
• LOG S: -2.99
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5