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

• ChemBase编号: 363853
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(C(=O)N(CCc2c([nH]nc2C)C)C)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(CCc1c(C)n[nH]c1C)C)F
• InChI: InChI=1S/C16H20FN3O2/c1-10-13(11(2)19-18-10)7-8-20(3)16(21)14-9-12(17)5-6-15(14)22-4/h5-6,9H,7-8H2,1-4H3,(H,18,19)
• InChIKey: DMODHVDULIFIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9011259
• LogD (pH = 7.4): 1.9044758
• Log P: 1.9045187
• 摩尔折射率: 84.4056 cm^3
• 极化性: 30.830723 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.25
• LOG S: -3.35
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5