5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-2-fluorobenzamide

• ChemBase编号: 385045
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: n1(c2c(c3cc(C(=O)N)c(cc3)F)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C19H18FN3O/c1-11-4-6-15(14-5-7-17(20)16(10-14)19(21)24)18(8-11)23-13(3)9-12(2)22-23/h4-10H,1-3H3,(H2,21,24)
• InChIKey: WASJWPUYHQXYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-2-fluorobenzamide
• IUPAC传统名: 5-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]-2-fluorobenzamide
• 别名: 2'-(3,5-dimethyl-1H-pyrazol-1-yl)-4-fluoro-4'-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.812302
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5426884
• LogD (pH = 7.4): 3.5439699
• Log P: 3.543985
• 摩尔折射率: 93.6331 cm^3
• 极化性: 36.12235 Å^3
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.77
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3