N-methyl-N-(1-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 635592
• 分子式: C11H15F3N4O
• 平均质量: 276.2582096
• 单一同位素质量: 276.11979578
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C11H15F3N4O/c1-17-4-3-7(6-17)18(2)10(19)8-5-9(16-15-8)11(12,13)14/h5,7H,3-4,6H2,1-2H3,(H,15,16)
• InChIKey: BVSWNMPLUPHBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-(1-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.519323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7794776
• LogD (pH = 7.4): -0.056605812
• Log P: 0.24141514
• 摩尔折射率: 64.6821 cm^3
• 极化性: 23.127024 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.52
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3