6-[(diethylamino)methyl]-N-(3-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 830751
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c12c(C(=O)Nc3cc(c(cc3)C)F)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(c(c1)F)C)CC
• InChI: InChI=1S/C19H22FN5O/c1-4-24(5-2)11-14-9-21-18-16(10-22-25(18)12-14)19(26)23-15-7-6-13(3)17(20)8-15/h6-10,12H,4-5,11H2,1-3H3,(H,23,26)
• InChIKey: VCXJTASTMXFULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(3-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(3-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(3-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.212242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23142898
• LogD (pH = 7.4): 1.9917997
• Log P: 3.0559933
• 摩尔折射率: 112.6046 cm^3
• 极化性: 37.17052 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.26
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6