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

• ChemBase编号: 718041
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCc1c(ccc(c1)C)C
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCc1cc(C)ccc1C
• InChI: InChI=1S/C17H23N3O/c1-11-5-6-12(2)15(9-11)10-18-17(21)8-7-16-13(3)19-20-14(16)4/h5-6,9H,7-8,10H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: RMWZYAQETCEUKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.083076
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.855301
• LogD (pH = 7.4): 2.8586843
• Log P: 2.8587277
• 摩尔折射率: 86.8091 cm^3
• 极化性: 32.35354 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.67
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5