1-(1-cyclopropylethyl)-5-(2-fluorophenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 600474
• 分子式: C16H17FN4
• 平均质量: 284.3313832
• 单一同位素质量: 284.14372478
• SMILES: c12c([nH]c(n2)c2c(F)cccc2)c(nn1C(C1CC1)C)C
• Canonical SMILES: Fc1ccccc1c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C16H17FN4/c1-9-14-16(21(20-9)10(2)11-7-8-11)19-15(18-14)12-5-3-4-6-13(12)17/h3-6,10-11H,7-8H2,1-2H3,(H,18,19)
• InChIKey: FTKJPUAGRCWNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropylethyl)-5-(2-fluorophenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-(1-cyclopropylethyl)-5-(2-fluorophenyl)-3-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-(1-cyclopropylethyl)-5-(2-fluorophenyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.72377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1812887
• LogD (pH = 7.4): 3.1765914
• Log P: 3.1943715
• 摩尔折射率: 100.3443 cm^3
• 极化性: 30.867857 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.87
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3