3-[4-(3-chloro-4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide

• ChemBase编号: 817933
• 分子式: C14H15ClFN3O
• 平均质量: 295.7398032
• 单一同位素质量: 295.08876802
• SMILES: c1(c(nn(c1C)CCC(=O)N)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C14H15ClFN3O/c1-8-14(10-3-4-12(16)11(15)7-10)9(2)19(18-8)6-5-13(17)20/h3-4,7H,5-6H2,1-2H3,(H2,17,20)
• InChIKey: DDARHUYCFFRTDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.992296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0325568
• LogD (pH = 7.4): 2.0340438
• Log P: 2.0340629
• 摩尔折射率: 87.4662 cm^3
• 极化性: 29.907047 Å^3
• 极化表面积: 60.91 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: 2.51
• LOG S: -3.5
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 4