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

• ChemBase编号: 483378
• 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)CCO)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: OCCC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C19H21N3O2/c1-13(21-19(24)10-11-23)17-12-20-22(14(17)2)18-9-5-7-15-6-3-4-8-16(15)18/h3-9,12-13,23H,10-11H2,1-2H3,(H,21,24)
• InChIKey: LPUMWCGUHONFGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.348419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0289643
• LogD (pH = 7.4): 2.029056
• Log P: 2.0290573
• 摩尔折射率: 94.7572 cm^3
• 极化性: 37.730946 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.73
• LOG S: -3.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5