1-[(4-ethylphenyl)methyl]-3-methyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 504415
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(c(nc(n1)C)COCC1OCCC1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1COCC1CCCO1)C
• InChI: InChI=1S/C18H25N3O2/c1-3-15-6-8-16(9-7-15)11-21-18(19-14(2)20-21)13-22-12-17-5-4-10-23-17/h6-9,17H,3-5,10-13H2,1-2H3
• InChIKey: VSUOFGGSOLWECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-3-methyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-3-methyl-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazole
• 别名: 1-(4-ethylbenzyl)-3-methyl-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-1H-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): 3.1261754
• LogD (pH = 7.4): 3.1261945
• Log P: 3.1261947
• 摩尔折射率: 102.1635 cm^3
• 极化性: 34.67656 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.62
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7