5-(3-{1-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 672338
• 分子式: C21H17FN4
• 平均质量: 344.3848832
• 单一同位素质量: 344.14372478
• SMILES: n1n(ccc1c1cc(c2cncnc2)ccc1)Cc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)Cn1ccc(n1)c1cccc(c1)c1cncnc1)C
• InChI: InChI=1S/C21H17FN4/c1-15-5-6-20(22)10-18(15)13-26-8-7-21(25-26)17-4-2-3-16(9-17)19-11-23-14-24-12-19/h2-12,14H,13H2,1H3
• InChIKey: PBWOVNMSSGKYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(5-fluoro-2-methylphenyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 5-(3-{1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 5-{3-[1-(5-fluoro-2-methylbenzyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5383663
• LogD (pH = 7.4): 4.5384912
• Log P: 4.538493
• 摩尔折射率: 111.3963 cm^3
• 极化性: 40.06121 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.25
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4