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

• ChemBase编号: 604691
• 分子式: C18H19ClFN5O
• 平均质量: 375.8277632
• 单一同位素质量: 375.12621615
• SMILES: c12c(C(=O)Nc3cc(c(cc3)F)Cl)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(c(c1)Cl)F)CC
• InChI: InChI=1S/C18H19ClFN5O/c1-3-24(4-2)10-12-8-21-17-14(9-22-25(17)11-12)18(26)23-13-5-6-16(20)15(19)7-13/h5-9,11H,3-4,10H2,1-2H3,(H,23,26)
• InChIKey: SNEAFBYMMVJGRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.958224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32206056
• LogD (pH = 7.4): 2.082383
• Log P: 3.1466167
• 摩尔折射率: 112.3682 cm^3
• 极化性: 37.34232 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: 2.47
• LOG S: -4.05
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6