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

• ChemBase编号: 435106
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1n(CC(=O)NC)ccc1c1cc(c2c(cc(cc2)OC)C)ccc1
• Canonical SMILES: CNC(=O)Cn1ccc(n1)c1cccc(c1)c1ccc(cc1C)OC
• InChI: InChI=1S/C20H21N3O2/c1-14-11-17(25-3)7-8-18(14)15-5-4-6-16(12-15)19-9-10-23(22-19)13-20(24)21-2/h4-12H,13H2,1-3H3,(H,21,24)
• InChIKey: ZXNBHWRGRPJZGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.599728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.33178
• LogD (pH = 7.4): 3.3318727
• Log P: 3.331874
• 摩尔折射率: 109.1697 cm^3
• 极化性: 40.104942 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: 3.47
• LOG S: -4.61
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5