2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 852266
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1(ncc(c1)CCNC(=O)C(c1c(F)cccc1)N(C)C)c1ccccc1
• Canonical SMILES: Fc1ccccc1C(C(=O)NCCc1cnn(c1)c1ccccc1)N(C)C
• InChI: InChI=1S/C21H23FN4O/c1-25(2)20(18-10-6-7-11-19(18)22)21(27)23-13-12-16-14-24-26(15-16)17-8-4-3-5-9-17/h3-11,14-15,20H,12-13H2,1-2H3,(H,23,27)
• InChIKey: CAFNACSVPZFJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.380348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4531243
• LogD (pH = 7.4): 3.2340837
• Log P: 3.2629704
• 摩尔折射率: 105.0952 cm^3
• 极化性: 40.425785 Å^3
• 极化表面积: 50.16 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: 3.12
• LOG S: -4.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7