N-[1-(2,5-difluorophenyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 429835
• 分子式: C16H12F2N4O
• 平均质量: 314.2894864
• 单一同位素质量: 314.09791746
• SMILES: c1(nn2c(c1)nccc2)C(=O)NC1(c2c(ccc(c2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1nn2c(c1)nccc2)F
• InChI: InChI=1S/C16H12F2N4O/c17-10-2-3-12(18)11(8-10)16(4-5-16)20-15(23)13-9-14-19-6-1-7-22(14)21-13/h1-3,6-9H,4-5H2,(H,20,23)
• InChIKey: JBIKTWATYNKEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.958724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.512348
• LogD (pH = 7.4): 2.5122433
• Log P: 2.5123496
• 摩尔折射率: 89.5229 cm^3
• 极化性: 29.06758 Å^3
• 极化表面积: 59.29 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: 1.11
• LOG S: -2.44
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3