5-methyl-N-(3-phenoxypropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 631587
• 分子式: C18H17F3N4O2
• 平均质量: 378.3483896
• 单一同位素质量: 378.13036046
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)NCCCOc1ccccc1)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)NCCCOc1ccccc1
• InChI: InChI=1S/C18H17F3N4O2/c1-12-10-15(18(19,20)21)25-16(23-12)11-14(24-25)17(26)22-8-5-9-27-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,22,26)
• InChIKey: KXHXUYBIGJQKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(3-phenoxypropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(3-phenoxypropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5-methyl-N-(3-phenoxypropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.909394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.746368
• LogD (pH = 7.4): 2.7463684
• Log P: 2.7463684
• 摩尔折射率: 103.237 cm^3
• 极化性: 33.96361 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7