3-[4-(2-fluoro-3-methylphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide

• ChemBase编号: 415899
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c1(c(nn(c1C)CCC(=O)N)C)c1c(c(ccc1)C)F
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1cccc(c1F)C)C
• InChI: InChI=1S/C15H18FN3O/c1-9-5-4-6-12(15(9)16)14-10(2)18-19(11(14)3)8-7-13(17)20/h4-6H,7-8H2,1-3H3,(H2,17,20)
• InChIKey: MAEHWISFFRFJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-fluoro-3-methylphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide
• IUPAC传统名: 3-[4-(2-fluoro-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanamide
• 别名: 3-[4-(2-fluoro-3-methylphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.523746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9420434
• LogD (pH = 7.4): 1.9434218
• Log P: 1.9434395
• 摩尔折射率: 87.7026 cm^3
• 极化性: 29.759996 Å^3
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.66
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 4