1-(1-{1-butyl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 457733
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(nc(nn1CCCC)Cc1ccc(cc1)OC)C(N1CCN(CC1)C)C
• Canonical SMILES: CCCCn1nc(nc1C(N1CCN(CC1)C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H33N5O/c1-5-6-11-26-21(17(2)25-14-12-24(3)13-15-25)22-20(23-26)16-18-7-9-19(27-4)10-8-18/h7-10,17H,5-6,11-16H2,1-4H3
• InChIKey: CSZMLJROQIYMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-butyl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{2-butyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-butyl-3-(4-methoxybenzyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2090027
• LogD (pH = 7.4): 2.9506571
• Log P: 3.508626
• 摩尔折射率: 122.2323 cm^3
• 极化性: 42.626644 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.4
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8