1-(3-chloro-2-methylphenyl)-3-cyclopropyl-5-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 539568
• 分子式: C15H18ClN3O
• 平均质量: 291.77592
• 单一同位素质量: 291.11383989
• SMILES: n1(nc(nc1CCOC)C1CC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: COCCc1nc(nn1c1cccc(c1C)Cl)C1CC1
• InChI: InChI=1S/C15H18ClN3O/c1-10-12(16)4-3-5-13(10)19-14(8-9-20-2)17-15(18-19)11-6-7-11/h3-5,11H,6-9H2,1-2H3
• InChIKey: VIPZASUAZODRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-methylphenyl)-3-cyclopropyl-5-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-2-methylphenyl)-3-cyclopropyl-5-(2-methoxyethyl)-1,2,4-triazole
• 别名: 1-(3-chloro-2-methylphenyl)-3-cyclopropyl-5-(2-methoxyethyl)-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): 3.7850173
• LogD (pH = 7.4): 3.7851365
• Log P: 3.785138
• 摩尔折射率: 81.0569 cm^3
• 极化性: 31.005466 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: 3.17
• LOG S: -4.04
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5