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

• ChemBase编号: 833926
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c12c(C(=O)Nc3cc(F)ccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccc(c1)F)CC
• InChI: InChI=1S/C18H20FN5O/c1-3-23(4-2)11-13-9-20-17-16(10-21-24(17)12-13)18(25)22-15-7-5-6-14(19)8-15/h5-10,12H,3-4,11H2,1-2H3,(H,22,25)
• InChIKey: CZBGOJDJVIGLCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.040912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28198734
• LogD (pH = 7.4): 1.478354
• Log P: 2.542572
• 摩尔折射率: 107.5634 cm^3
• 极化性: 35.408356 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: 1.26
• LOG S: -2.77
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6