N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 544756
• 分子式: C16H17F3N6O
• 平均质量: 366.3409896
• 单一同位素质量: 366.14159385
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nc2c(cnn2c(c1)C(F)(F)F)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C16H17F3N6O/c1-9-7-13(16(17,18)19)25-14(22-9)12(8-21-25)15(26)20-4-5-24-11(3)6-10(2)23-24/h6-8H,4-5H2,1-3H3,(H,20,26)
• InChIKey: VWACTORHAJWDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.765714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2140386
• LogD (pH = 7.4): 1.2169819
• Log P: 1.2170212
• 摩尔折射率: 110.925 cm^3
• 极化性: 31.873579 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.84
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5