N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxy-3-methylbenzamide

• ChemBase编号: 675115
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(NC(=O)c2cc(c(cc2)OC)C)C)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H21N3O2/c1-9-8-13(6-7-14(9)21-5)16(20)17-10(2)15-11(3)18-19-12(15)4/h6-8,10H,1-5H3,(H,17,20)(H,18,19)
• InChIKey: FLJGPWKVVNBLTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.771438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1767588
• LogD (pH = 7.4): 2.1794417
• Log P: 2.179476
• 摩尔折射率: 83.9975 cm^3
• 极化性: 31.050684 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.81
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4