1-benzyl-5-(5-fluoro-2-methoxyphenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 668514
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: c12c([nH]c(n1)c1c(ccc(c1)F)OC)c(nn2Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1c1[nH]c2c(n1)n(nc2C)Cc1ccccc1)F
• InChI: InChI=1S/C19H17FN4O/c1-12-17-19(24(23-12)11-13-6-4-3-5-7-13)22-18(21-17)15-10-14(20)8-9-16(15)25-2/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: XHIXFWSEGXVXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.778875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5500271
• LogD (pH = 7.4): 3.5482802
• Log P: 3.564021
• 摩尔折射率: 115.0593 cm^3
• 极化性: 36.340538 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: 4.23
• LOG S: -5.26
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4