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

• ChemBase编号: 433965
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(ncc(c1)c1cc(c(cc1)OC)C)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C14H17N3O2/c1-10-6-11(4-5-13(10)19-3)12-7-16-17(8-12)9-14(18)15-2/h4-8H,9H2,1-3H3,(H,15,18)
• InChIKey: JXSCKWSUFVLJQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.296888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2987515
• LogD (pH = 7.4): 1.2987975
• Log P: 1.2987981
• 摩尔折射率: 84.4055 cm^3
• 极化性: 29.096043 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.18
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4