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

• ChemBase编号: 666053
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)CCc2[nH]nc(c2C)C)C)cc(c1)C
• InChI: InChI=1S/C19H27N3O2/c1-13-10-14(2)12-17(11-13)24-9-8-22(5)19(23)7-6-18-15(3)16(4)20-21-18/h10-12H,6-9H2,1-5H3,(H,20,21)
• InChIKey: CFYYYDLUHCGWCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0786502
• LogD (pH = 7.4): 3.0799177
• Log P: 3.079934
• 摩尔折射率: 97.5684 cm^3
• 极化性: 36.7173 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.13
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7