2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine

• ChemBase编号: 722080
• 分子式: C27H31FN6O
• 平均质量: 474.5730432
• 单一同位素质量: 474.25433786
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C27H31FN6O/c28-23-9-5-4-8-21(23)24-12-13-29-27(31-24)34-25(19-10-11-19)22(18-30-34)26(35)33-16-14-32(15-17-33)20-6-2-1-3-7-20/h4-5,8-9,12-13,18-20H,1-3,6-7,10-11,14-17H2
• InChIKey: FYJBYDUYBVDTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine
• 别名: 2-{4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1713
• LogD (pH = 7.4): 3.924115
• Log P: 4.557831
• 摩尔折射率: 134.2898 cm^3
• 极化性: 51.602135 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.65
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5