5-(3-{1-[(2,4-difluorophenyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 692812
• 分子式: C20H14F2N4
• 平均质量: 348.3487664
• 单一同位素质量: 348.11865291
• SMILES: n1n(ccc1c1cc(c2cncnc2)ccc1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C20H14F2N4/c21-18-5-4-16(19(22)9-18)12-26-7-6-20(25-26)15-3-1-2-14(8-15)17-10-23-13-24-11-17/h1-11,13H,12H2
• InChIKey: XXFVZUMPBVRANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(2,4-difluorophenyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 5-(3-{1-[(2,4-difluorophenyl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 5-{3-[1-(2,4-difluorobenzyl)-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): 4.1676474
• LogD (pH = 7.4): 4.167772
• Log P: 4.1677737
• 摩尔折射率: 106.5715 cm^3
• 极化性: 37.896946 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: 3.84
• LOG S: -5.02
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4