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

• ChemBase编号: 634574
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(nc(nn1C1CCCCC1)c1ccncc1)C(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(c1nc(nn1C1CCCCC1)c1ccncc1)C
• InChI: InChI=1S/C20H30N6/c1-16(25-14-12-24(2)13-15-25)20-22-19(17-8-10-21-11-9-17)23-26(20)18-6-4-3-5-7-18/h8-11,16,18H,3-7,12-15H2,1-2H3
• InChIKey: NUXGQLYLFRZPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[2-cyclohexyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}-4-methylpiperazine
• 别名: 1-[1-(1-cyclohexyl-3-pyridin-4-yl-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): 0.63625425
• LogD (pH = 7.4): 2.380073
• Log P: 2.9414344
• 摩尔折射率: 126.8176 cm^3
• 极化性: 41.09819 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.02
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4