1-cyclohexanecarbonyl-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 446284
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCN(C(=O)C2CCCCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(o1)C)N1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-14-7-8-18(27-14)16-13-17(22-21-16)20(26)24-11-9-23(10-12-24)19(25)15-5-3-2-4-6-15/h7-8,13,15H,2-6,9-12H2,1H3,(H,21,22)
• InChIKey: BOIGMAPOZCXSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-cyclohexanecarbonyl-4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperazine
• 别名: 1-(cyclohexylcarbonyl)-4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 8.664606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9755311
• LogD (pH = 7.4): 1.9534053
• Log P: 1.9758232
• 摩尔折射率: 102.323 cm^3
• 极化性: 39.586018 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.07
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3