1-(2-methoxyphenyl)-3-(propan-2-yl)-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 783084
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(nc(nc1CCn1nccc1)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCn1cccn1)C(C)C
• InChI: InChI=1S/C17H21N5O/c1-13(2)17-19-16(9-12-21-11-6-10-18-21)22(20-17)14-7-4-5-8-15(14)23-3/h4-8,10-11,13H,9,12H2,1-3H3
• InChIKey: MVRMCDNDPDGENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-(propan-2-yl)-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-isopropyl-1-(2-methoxyphenyl)-5-[2-(pyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 3-isopropyl-1-(2-methoxyphenyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-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): 3.2517369
• LogD (pH = 7.4): 3.2520099
• Log P: 3.2520134
• 摩尔折射率: 101.4252 cm^3
• 极化性: 34.41295 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.98
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6