3-cyclopropyl-5-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 739074
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1c(n[nH]c1CCc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H17N3O/c1-18-12-5-3-2-4-10(12)8-9-13-15-14(17-16-13)11-6-7-11/h2-5,11H,6-9H2,1H3,(H,15,16,17)
• InChIKey: ADXJGGNQZKNQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.443885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1023443
• LogD (pH = 7.4): 3.1026518
• Log P: 3.1030421
• 摩尔折射率: 71.1699 cm^3
• 极化性: 26.60751 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.61
• LOG S: -2.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5