1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 333409
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C26H32N4O2/c1-28-18-23(19-29-13-15-30(16-14-29)26(31)24-8-5-17-32-24)25(27-28)22-11-9-21(10-12-22)20-6-3-2-4-7-20/h5,8-12,17-18,20H,2-4,6-7,13-16,19H2,1H3
• InChIKey: RVKQTTZCINVLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• 别名: 1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.383965
• LogD (pH = 7.4): 4.4203467
• Log P: 4.4790025
• 摩尔折射率: 137.8426 cm^3
• 极化性: 49.394035 Å^3
• 极化表面积: 54.51 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: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.46
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5