2,3-diethyl-5-[(7-fluoro-2-methyl-1H-indol-3-yl)methyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 545630
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n12c(c(c(n1)CC)CC)[nH]c(cc2=O)Cc1c([nH]c2c1cccc2F)C
• Canonical SMILES: CCc1c(CC)nn2c1[nH]c(Cc1c(C)[nH]c3c1cccc3F)cc2=O
• InChI: InChI=1S/C20H21FN4O/c1-4-13-17(5-2)24-25-18(26)10-12(23-20(13)25)9-15-11(3)22-19-14(15)7-6-8-16(19)21/h6-8,10,22-23H,4-5,9H2,1-3H3
• InChIKey: PKYQRLKRQIVTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-diethyl-5-[(7-fluoro-2-methyl-1H-indol-3-yl)methyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2,3-diethyl-5-[(7-fluoro-2-methyl-1H-indol-3-yl)methyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2,3-diethyl-5-[(7-fluoro-2-methyl-1H-indol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 11.994538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1944895
• LogD (pH = 7.4): 4.1948767
• Log P: 4.194887
• 摩尔折射率: 102.5782 cm^3
• 极化性: 38.139446 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.83
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4