2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5-ethylpyrimidine

• ChemBase编号: 608132
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCN(c2ncc(cn2)CC)CC1
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H30N6/c1-2-16-12-21-20(22-13-16)26-10-8-25(9-11-26)15-18-14-23-24-19(18)17-6-4-3-5-7-17/h12-14,17H,2-11,15H2,1H3,(H,23,24)
• InChIKey: CIHAPCCKMZAXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5-ethylpyrimidine
• IUPAC传统名: 2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5-ethylpyrimidine
• 别名: 2-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5-ethylpyrimidine

理论计算性质

JChem

• Acid pKa: 14.783396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4200075
• LogD (pH = 7.4): 3.7738836
• Log P: 3.9152045
• 摩尔折射率: 106.8829 cm^3
• 极化性: 39.927765 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.4
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5