5-(2-chloro-6-fluoro-3-methoxyphenyl)-1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 380707
• 分子式: C16H16ClFN4O
• 平均质量: 334.7758432
• 单一同位素质量: 334.09966705
• SMILES: c12nc([nH]c2cnn1C(C1CC1)C)c1c(c(ccc1F)OC)Cl
• Canonical SMILES: COc1ccc(c(c1Cl)c1[nH]c2c(n1)n(nc2)C(C1CC1)C)F
• InChI: InChI=1S/C16H16ClFN4O/c1-8(9-3-4-9)22-16-11(7-19-22)20-15(21-16)13-10(18)5-6-12(23-2)14(13)17/h5-9H,3-4H2,1-2H3,(H,20,21)
• InChIKey: AVPPCCGPWALRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-6-fluoro-3-methoxyphenyl)-1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2-chloro-6-fluoro-3-methoxyphenyl)-1-(1-cyclopropylethyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2-chloro-6-fluoro-3-methoxyphenyl)-1-(1-cyclopropylethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.503608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.502119
• LogD (pH = 7.4): 3.4805279
• Log P: 3.5093749
• 摩尔折射率: 107.0208 cm^3
• 极化性: 33.570442 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.31
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4