2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]phenyl}-N-methylacetamide

• ChemBase编号: 702403
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c2c(ccc(c2)OC)c2ccc(CC(=O)NC)cc2)nc(cc1C)C
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1ccc(cc1n1nc(cc1C)C)OC
• InChI: InChI=1S/C21H23N3O2/c1-14-11-15(2)24(23-14)20-13-18(26-4)9-10-19(20)17-7-5-16(6-8-17)12-21(25)22-3/h5-11,13H,12H2,1-4H3,(H,22,25)
• InChIKey: KFOALQNVYOIKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]phenyl}-N-methylacetamide
• IUPAC传统名: 2-{4-[2-(3,5-dimethylpyrazol-1-yl)-4-methoxyphenyl]phenyl}-N-methylacetamide
• 别名: 2-[2'-(3,5-dimethyl-1H-pyrazol-1-yl)-4'-methoxybiphenyl-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.794743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9327376
• LogD (pH = 7.4): 2.9340153
• Log P: 2.9340317
• 摩尔折射率: 103.7868 cm^3
• 极化性: 41.16383 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: 2.83
• LOG S: -4.17
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5