4-fluoro-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methoxy-N-methylbenzamide

• ChemBase编号: 426080
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)c1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)C(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H17F2N3O2/c1-24(19(25)13-5-8-16(21)17(9-13)26-2)11-14-10-22-23-18(14)12-3-6-15(20)7-4-12/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: FZRMRNQZKRXXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methoxy-N-methylbenzamide
• IUPAC传统名: 4-fluoro-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-3-methoxy-N-methylbenzamide
• 别名: 4-fluoro-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.587648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9947522
• LogD (pH = 7.4): 2.9948256
• Log P: 2.9948545
• 摩尔折射率: 95.1395 cm^3
• 极化性: 36.03312 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.44
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5