1-cyclopentyl-5-(2,3-difluoro-4-methoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 702800
• 分子式: C16H16F2N4O
• 平均质量: 318.3212464
• 单一同位素质量: 318.12921759
• SMILES: c12nc(c3c(c(c(cc3)OC)F)F)[nH]c1cnn2C1CCCC1
• Canonical SMILES: COc1ccc(c(c1F)F)c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C16H16F2N4O/c1-23-12-7-6-10(13(17)14(12)18)15-20-11-8-19-22(16(11)21-15)9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,20,21)
• InChIKey: HTUTWIPMAGEASH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.843907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1935008
• LogD (pH = 7.4): 3.1919873
• Log P: 3.2055817
• 摩尔折射率: 102.4848 cm^3
• 极化性: 31.337553 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.04
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3