2-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine

• ChemBase编号: 787901
• 分子式: C24H27FN6O
• 平均质量: 434.5091832
• 单一同位素质量: 434.22303773
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)C
• InChI: InChI=1S/C24H27FN6O/c1-16(2)29-11-13-30(14-12-29)23(32)19-15-27-31(22(19)17-7-8-17)24-26-10-9-21(28-24)18-5-3-4-6-20(18)25/h3-6,9-10,15-17H,7-8,11-14H2,1-2H3
• InChIKey: ALYFGCAGRGMNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-isopropylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-isopropyl-1-piperazinyl)carbonyl]-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): 1.7793763
• LogD (pH = 7.4): 3.298474
• Log P: 3.5319433
• 摩尔折射率: 122.443 cm^3
• 极化性: 46.807426 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: 3.65
• LOG S: -4.42
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4