2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]-4-(furan-2-yl)pyrimidine

• ChemBase编号: 669174
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H32N6O2/c1-18(2)23-20(24(32)30-14-12-29(13-15-30)19-7-4-3-5-8-19)17-27-31(23)25-26-11-10-21(28-25)22-9-6-16-33-22/h6,9-11,16-19H,3-5,7-8,12-15H2,1-2H3
• InChIKey: WHGWUUHGNSNLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]-4-(furan-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-isopropylpyrazol-1-yl]-4-(furan-2-yl)pyrimidine
• 别名: 2-{4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-5-isopropyl-1H-pyrazol-1-yl}-4-(2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5509546
• LogD (pH = 7.4): 3.3040378
• Log P: 3.9391015
• 摩尔折射率: 128.2665 cm^3
• 极化性: 49.552414 Å^3
• 极化表面积: 80.29 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: 7
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.52
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4