3-fluoro-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyridin-4-amine

• ChemBase编号: 651938
• 分子式: C16H14F2N4
• 平均质量: 300.3059664
• 单一同位素质量: 300.11865291
• SMILES: n1(ncc(c1)CN(c1c(F)cncc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1ccncc1F)C
• InChI: InChI=1S/C16H14F2N4/c1-21(16-6-7-19-9-15(16)18)10-12-8-20-22(11-12)14-4-2-13(17)3-5-14/h2-9,11H,10H2,1H3
• InChIKey: CNBHUSMIENNGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyridin-4-amine
• IUPAC传统名: 3-fluoro-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylpyridin-4-amine
• 别名: 3-fluoro-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-pyridinamine

理论计算性质

Provided by Chembridge

• Log P: 3.53
• LOG S: -4.41
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 81.7368 cm^3
• 极化性: 30.245596 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.284974
• LogD (pH = 7.4): 2.925315
• Log P: 2.9593127