1-{1-[3-cyclopentyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 450504
• 分子式: C20H28FN5
• 平均质量: 357.4682232
• 单一同位素质量: 357.23287414
• SMILES: c1(n(nc(n1)C1CCCC1)c1c(F)cccc1)C(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(c1nc(nn1c1ccccc1F)C1CCCC1)C
• InChI: InChI=1S/C20H28FN5/c1-15(25-13-11-24(2)12-14-25)20-22-19(16-7-3-4-8-16)23-26(20)18-10-6-5-9-17(18)21/h5-6,9-10,15-16H,3-4,7-8,11-14H2,1-2H3
• InChIKey: LBGZRBHBWDSPCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7089123
• LogD (pH = 7.4): 3.4459176
• Log P: 3.9895825
• 摩尔折射率: 103.4495 cm^3
• 极化性: 39.789707 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.69
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4