2-{3-[3-(3-fluoro-4-methoxyphenyl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 637369
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1n(CC(=O)NC)ccc1c1cc(c2cc(c(cc2)OC)F)ccc1
• Canonical SMILES: CNC(=O)Cn1ccc(n1)c1cccc(c1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C19H18FN3O2/c1-21-19(24)12-23-9-8-17(22-23)15-5-3-4-13(10-15)14-6-7-18(25-2)16(20)11-14/h3-11H,12H2,1-2H3,(H,21,24)
• InChIKey: ZZRXCBYCQBHZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(3-fluoro-4-methoxyphenyl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[3-(3-fluoro-4-methoxyphenyl)phenyl]pyrazol-1-yl}-N-methylacetamide
• 别名: 2-[3-(3'-fluoro-4'-methoxy-3-biphenylyl)-1H-pyrazol-1-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.532794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9610605
• LogD (pH = 7.4): 2.9611533
• Log P: 2.9611545
• 摩尔折射率: 104.3449 cm^3
• 极化性: 37.92941 Å^3
• 极化表面积: 56.15 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: 3.35
• LOG S: -4.54
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5