N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(4-fluorophenyl)-N-methyl-4-oxobutanamide

• ChemBase编号: 493008
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CCC(=O)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H22FN3O2/c1-12-16(13(2)21-20-12)10-11-22(3)18(24)9-8-17(23)14-4-6-15(19)7-5-14/h4-7H,8-11H2,1-3H3,(H,20,21)
• InChIKey: FFUYVWSPBDWZOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7837245
• LogD (pH = 7.4): 1.7870744
• Log P: 1.7871174
• 摩尔折射率: 91.9823 cm^3
• 极化性: 34.08865 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.5
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7