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

• ChemBase编号: 492131
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCC(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)CNC(=O)c1cc(nn1C)C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N4O/c1-11-5-7-12(8-6-11)14(23(2)3)10-21-16(25)13-9-15(17(18,19)20)22-24(13)4/h5-9,14H,10H2,1-4H3,(H,21,25)
• InChIKey: ZYSYVMNKWAHSAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2468645
• LogD (pH = 7.4): 2.0179203
• Log P: 2.9754283
• 摩尔折射率: 101.7588 cm^3
• 极化性: 33.073486 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: 2.41
• LOG S: -3.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6