N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 583474
• 分子式: C17H16F2N4O2
• 平均质量: 346.3313464
• 单一同位素质量: 346.12413221
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1c(c(c(cc1)OC)F)F)C
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H16F2N4O2/c1-9-6-14-21-12(7-10(2)23(14)22-9)17(24)20-8-11-4-5-13(25-3)16(19)15(11)18/h4-7H,8H2,1-3H3,(H,20,24)
• InChIKey: IQEDNLWKAUBVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0453415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2960863
• LogD (pH = 7.4): 2.296274
• Log P: 2.2962766
• 摩尔折射率: 98.6265 cm^3
• 极化性: 32.178642 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.69
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4