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

• ChemBase编号: 857875
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1[nH]c(cc1C)CNC(=O)CCc1cc(cc(c1)C)C
• Canonical SMILES: O=C(NCc1[nH]nc(c1)C)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H21N3O/c1-11-6-12(2)8-14(7-11)4-5-16(20)17-10-15-9-13(3)18-19-15/h6-9H,4-5,10H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: JDRFPEZJZQAQEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.565381
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5779862
• LogD (pH = 7.4): 2.5791526
• Log P: 2.5791674
• 摩尔折射率: 81.5369 cm^3
• 极化性: 30.591152 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: 2.41
• LOG S: -3.24
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5