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

• ChemBase编号: 355562
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: n1n(cc(c1)CCN(C(=O)CCC(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H20FN3O2/c1-20(10-9-13-11-19-21(2)12-13)17(23)8-7-16(22)14-3-5-15(18)6-4-14/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: UGFSJICBWWATPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.027735
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.57976
• LogD (pH = 7.4): 1.5798606
• Log P: 1.5798619
• 摩尔折射率: 97.4571 cm^3
• 极化性: 32.33095 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 1.13
• LOG S: -2.48
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7