N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 659308
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)CNC(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C17H23FN4O/c1-12(2)22-11-14(9-20-22)17(23)19-10-16(21(3)4)13-5-7-15(18)8-6-13/h5-9,11-12,16H,10H2,1-4H3,(H,19,23)
• InChIKey: CAOPZMKODJBBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.392067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19776952
• LogD (pH = 7.4): 1.5559787
• Log P: 2.194392
• 摩尔折射率: 100.6222 cm^3
• 极化性: 33.567966 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6