3-[(4-methoxyphenyl)methyl]-5-methyl-1-propyl-1H-1,2,4-triazole

• ChemBase编号: 764187
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1c(nn(c1C)CCC)Cc1ccc(cc1)OC
• Canonical SMILES: CCCn1nc(nc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C14H19N3O/c1-4-9-17-11(2)15-14(16-17)10-12-5-7-13(18-3)8-6-12/h5-8H,4,9-10H2,1-3H3
• InChIKey: OJZDLWHBSXJBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-5-methyl-1-propyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-5-methyl-1-propyl-1,2,4-triazole
• 别名: 3-(4-methoxybenzyl)-5-methyl-1-propyl-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): 2.8455968
• LogD (pH = 7.4): 2.8461783
• Log P: 2.8461857
• 摩尔折射率: 83.6583 cm^3
• 极化性: 27.327833 Å^3
• 极化表面积: 39.94 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: 2.4
• LOG S: -3.04
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5