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

• ChemBase编号: 658663
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(C(c1ccc(cc1)F)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(C(c1ccc(cc1)F)C)C)CC
• InChI: InChI=1S/C21H26FN5O/c1-5-26(6-2)13-16-11-23-20-19(12-24-27(20)14-16)21(28)25(4)15(3)17-7-9-18(22)10-8-17/h7-12,14-15H,5-6,13H2,1-4H3
• InChIKey: LUAWBMLJGNEFBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06513035
• LogD (pH = 7.4): 1.8255585
• Log P: 2.8897278
• 摩尔折射率: 119.9331 cm^3
• 极化性: 40.73555 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.65
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7