1-{4-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl}-4-methylpiperazine

• ChemBase编号: 476713
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(nc(nc1CCC(N1CCN(CC1)C)C)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCC(N1CCN(CC1)C)C)C1CC1
• InChI: InChI=1S/C21H31N5O/c1-16(25-14-12-24(2)13-15-25)8-11-20-22-21(17-9-10-17)23-26(20)18-6-4-5-7-19(18)27-3/h4-7,16-17H,8-15H2,1-3H3
• InChIKey: LUIOWGUYHQSKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]butan-2-yl}-4-methylpiperazine
• IUPAC传统名: 1-{4-[5-cyclopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]butan-2-yl}-4-methylpiperazine
• 别名: 1-{3-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylpropyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17998311
• LogD (pH = 7.4): 1.9500815
• Log P: 3.157128
• 摩尔折射率: 109.8736 cm^3
• 极化性: 42.587883 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.4
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7