N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide

• ChemBase编号: 649625
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C(COc1c(C)cccc1)O)C
• Canonical SMILES: OC(C(=O)N(CCc1c(C)n[nH]c1C)C)COc1ccccc1C
• InChI: InChI=1S/C18H25N3O3/c1-12-7-5-6-8-17(12)24-11-16(22)18(23)21(4)10-9-15-13(2)19-20-14(15)3/h5-8,16,22H,9-11H2,1-4H3,(H,19,20)
• InChIKey: NPENXXJIAXWANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-3-(2-methylphenoxy)propanamide

理论计算性质

JChem

• Acid pKa: 12.38043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6141
• LogD (pH = 7.4): 1.6174455
• Log P: 1.6174928
• 摩尔折射率: 94.0964 cm^3
• 极化性: 35.58128 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.63
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7