2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine

• ChemBase编号: 707865
• 分子式: C26H31FN6O
• 平均质量: 462.5623432
• 单一同位素质量: 462.25433786
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(c1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)N1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C26H31FN6O/c1-18(2)24-21(25(34)32-15-13-31(14-16-32)19-7-3-4-8-19)17-29-33(24)26-28-12-11-23(30-26)20-9-5-6-10-22(20)27/h5-6,9-12,17-19H,3-4,7-8,13-16H2,1-2H3
• InChIKey: OZXZETQJKFEEER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-isopropylpyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-isopropyl-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): 2.3880932
• LogD (pH = 7.4): 4.095652
• Log P: 4.576988
• 摩尔折射率: 131.491 cm^3
• 极化性: 50.48879 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: 4.55
• LOG S: -4.83
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4