3-fluoro-4-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

• ChemBase编号: 457696
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(c(cc1)OC)F)C)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C21H22FN3O2/c1-13-7-5-6-8-19(13)25-15(3)17(12-23-25)14(2)24-21(26)16-9-10-20(27-4)18(22)11-16/h5-12,14H,1-4H3,(H,24,26)
• InChIKey: FDUTXENWSXEDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}benzamide
• 别名: 3-fluoro-4-methoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.442649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9723485
• LogD (pH = 7.4): 3.972441
• Log P: 3.9724422
• 摩尔折射率: 104.2967 cm^3
• 极化性: 39.206688 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.93
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4