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

• ChemBase编号: 316678
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c([nH]nc1C)C)CCc1cc(C(=O)NC)ccc1OC
• Canonical SMILES: COc1ccc(cc1CCc1c(C)n[nH]c1C)C(=O)NC
• InChI: InChI=1S/C16H21N3O2/c1-10-14(11(2)19-18-10)7-5-12-9-13(16(20)17-3)6-8-15(12)21-4/h6,8-9H,5,7H2,1-4H3,(H,17,20)(H,18,19)
• InChIKey: LFHHHZRPVWSGNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034678
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.057636
• LogD (pH = 7.4): 2.061322
• Log P: 2.0613692
• 摩尔折射率: 84.2631 cm^3
• 极化性: 30.976236 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.46
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5