3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2,3-dimethylphenoxy)propyl]-N-methylpropanamide

• ChemBase编号: 393030
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(CCCOc1c(c(ccc1)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)n[nH]c1C)CCCOc1cccc(c1C)C
• InChI: InChI=1S/C20H29N3O2/c1-14-8-6-9-19(15(14)2)25-13-7-12-23(5)20(24)11-10-18-16(3)21-22-17(18)4/h6,8-9H,7,10-13H2,1-5H3,(H,21,22)
• InChIKey: YDYQHKSNMPZQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2,3-dimethylphenoxy)propyl]-N-methylpropanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(2,3-dimethylphenoxy)propyl]-N-methylpropanamide
• 别名: N-[3-(2,3-dimethylphenoxy)propyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0585132
• LogD (pH = 7.4): 3.0618966
• Log P: 3.06194
• 摩尔折射率: 102.5108 cm^3
• 极化性: 38.5579 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.44
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8