4-(2-fluorophenyl)-2-{5-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine

• ChemBase编号: 675988
• 分子式: C25H23FN6O
• 平均质量: 442.4881232
• 单一同位素质量: 442.19173761
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccccc1F)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C25H23FN6O/c1-17-20(24(33)31-14-5-4-10-23(31)18-7-6-12-27-15-18)16-29-32(17)25-28-13-11-22(30-25)19-8-2-3-9-21(19)26/h2-3,6-9,11-13,15-16,23H,4-5,10,14H2,1H3
• InChIKey: HJMTXBUTISGPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenyl)-2-{5-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(2-fluorophenyl)-2-{5-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazol-1-yl}pyrimidine
• 别名: 4-(2-fluorophenyl)-2-(5-methyl-4-{[2-(3-pyridinyl)-1-piperidinyl]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): 3.8360095
• LogD (pH = 7.4): 3.9036522
• Log P: 3.9046052
• 摩尔折射率: 124.3 cm^3
• 极化性: 47.33519 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.43
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4