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

• ChemBase编号: 529427
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1(c(c(cn1)C(NC(=O)COCC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOCC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C20H23N3O2/c1-4-25-13-20(24)22-14(2)18-12-21-23(15(18)3)19-11-7-9-16-8-5-6-10-17(16)19/h5-12,14H,4,13H2,1-3H3,(H,22,24)
• InChIKey: HOKDLQJIEQPQPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7918859
• LogD (pH = 7.4): 2.7919776
• Log P: 2.7919788
• 摩尔折射率: 99.5576 cm^3
• 极化性: 39.651924 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.27
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6