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

• ChemBase编号: 608412
• 分子式: C15H14F2N4
• 平均质量: 288.2952664
• 单一同位素质量: 288.11865291
• SMILES: c12nc(c3c(c(c(cc3)C)F)F)[nH]c1cnn2CC1CC1
• Canonical SMILES: Cc1ccc(c(c1F)F)c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C15H14F2N4/c1-8-2-5-10(13(17)12(8)16)14-19-11-6-18-21(15(11)20-14)7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,19,20)
• InChIKey: JHCZKPIINPHHCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2902472
• LogD (pH = 7.4): 3.2884963
• Log P: 3.3025496
• 摩尔折射率: 96.5916 cm^3
• 极化性: 28.721087 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: -4.9
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3