N-{3-[methyl(phenyl)amino]propyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 601398
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c1(cc([nH]n1)C(=O)NCCCN(c1ccccc1)C)C(F)(F)F
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O/c1-22(11-6-3-2-4-7-11)9-5-8-19-14(23)12-10-13(21-20-12)15(16,17)18/h2-4,6-7,10H,5,8-9H2,1H3,(H,19,23)(H,20,21)
• InChIKey: VSOACLYRFAVJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[methyl(phenyl)amino]propyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{3-[methyl(phenyl)amino]propyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-{3-[methyl(phenyl)amino]propyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.369877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.23646
• LogD (pH = 7.4): 2.4574053
• Log P: 2.5051706
• 摩尔折射率: 82.5827 cm^3
• 极化性: 29.234964 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.57
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7