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

• ChemBase编号: 715509
• 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)CCOC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COCCC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C20H23N3O2/c1-14(22-20(24)11-12-25-3)18-13-21-23(15(18)2)19-10-6-8-16-7-4-5-9-17(16)19/h4-10,13-14H,11-12H2,1-3H3,(H,22,24)
• InChIKey: DFAFLOOZGLKLEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-methoxy-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}propanamide
• 别名: 3-methoxy-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.593574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6720908
• LogD (pH = 7.4): 2.6721826
• Log P: 2.6721838
• 摩尔折射率: 99.5084 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: 2.69
• LOG S: -3.96
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6