N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 642481
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC(c1ccc(cc1)F)N(C)C)C)C
• InChI: InChI=1S/C19H27FN4O/c1-13(2)10-16-11-17(24(5)22-16)19(25)21-12-18(23(3)4)14-6-8-15(20)9-7-14/h6-9,11,13,18H,10,12H2,1-5H3,(H,21,25)
• InChIKey: BMXKTXLIILRERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.5122964
• LogD (pH = 7.4): 2.2661147
• Log P: 2.9045038
• 摩尔折射率: 109.7003 cm^3
• 极化性: 37.165413 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
• Acid pKa: 14.416716
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.42
• LOG S: -3.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3