N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(3-fluoro-4-methylphenyl)acetamide

• ChemBase编号: 429471
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)Cc1cc(c(cc1)C)F
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C19H24FN3O/c1-13-8-9-15(11-17(13)20)12-19(24)21-18-10-14(2)22-23(18)16-6-4-3-5-7-16/h8-11,16H,3-7,12H2,1-2H3,(H,21,24)
• InChIKey: VXCHIBWZWQILKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(3-fluoro-4-methylphenyl)acetamide
• IUPAC传统名: N-(2-cyclohexyl-5-methylpyrazol-3-yl)-2-(3-fluoro-4-methylphenyl)acetamide
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-2-(3-fluoro-4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.39979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.148611
• LogD (pH = 7.4): 4.1492033
• Log P: 4.149211
• 摩尔折射率: 104.6629 cm^3
• 极化性: 35.03777 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.16
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4