1-methyl-N-{2-[methyl(phenyl)amino]propyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 821131
• 分子式: C16H19F3N4O
• 平均质量: 340.3434696
• 单一同位素质量: 340.15109591
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCC(N(c1ccccc1)C)C
• Canonical SMILES: CC(N(c1ccccc1)C)CNC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O/c1-11(22(2)12-7-5-4-6-8-12)10-20-15(24)13-9-14(16(17,18)19)21-23(13)3/h4-9,11H,10H2,1-3H3,(H,20,24)
• InChIKey: MKBISOQUDZRRAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.014236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9418237
• LogD (pH = 7.4): 2.9848843
• Log P: 2.985462
• 摩尔折射率: 97.3521 cm^3
• 极化性: 30.974522 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6