2-methoxy-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 616846
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(c(c(cn1)C(NC(=O)COC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COCC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C19H21N3O2/c1-13(21-19(23)12-24-3)17-11-20-22(14(17)2)18-10-6-8-15-7-4-5-9-16(15)18/h4-11,13H,12H2,1-3H3,(H,21,23)
• InChIKey: ACLPZDXAVGFOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-methoxy-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-methoxy-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.795043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.435078
• LogD (pH = 7.4): 2.4351697
• Log P: 2.435171
• 摩尔折射率: 94.809 cm^3
• 极化性: 37.80592 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.02
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4