4-(2-fluorophenyl)-2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine

• ChemBase编号: 711535
• 分子式: C25H23FN6O
• 平均质量: 442.4881232
• 单一同位素质量: 442.19173761
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Fc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H23FN6O/c1-18-21(24(33)31-15-13-30(14-16-31)19-7-3-2-4-8-19)17-28-32(18)25-27-12-11-23(29-25)20-9-5-6-10-22(20)26/h2-12,17H,13-16H2,1H3
• InChIKey: IWPRPKLOOCDMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenyl)-2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(2-fluorophenyl)-2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]pyrimidine
• 别名: 4-(2-fluorophenyl)-2-{5-methyl-4-[(4-phenyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.222271
• LogD (pH = 7.4): 4.2258654
• Log P: 4.225911
• 摩尔折射率: 126.5807 cm^3
• 极化性: 47.536007 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -6.05
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4