3-cyclopropyl-1-methyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 711605
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c12c(nc([nH]2)c2c(OCC=C)cccc2)n(nc1C1CC1)C
• Canonical SMILES: C=CCOc1ccccc1c1[nH]c2c(n1)n(nc2C1CC1)C
• InChI: InChI=1S/C17H18N4O/c1-3-10-22-13-7-5-4-6-12(13)16-18-15-14(11-8-9-11)20-21(2)17(15)19-16/h3-7,11H,1,8-10H2,2H3,(H,18,19)
• InChIKey: RFXNXZFJQQWKMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-methyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-cyclopropyl-1-methyl-5-[2-(prop-2-en-1-yloxy)phenyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-[2-(allyloxy)phenyl]-3-cyclopropyl-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.822356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.190913
• LogD (pH = 7.4): 3.193564
• Log P: 3.2078922
• 摩尔折射率: 106.7922 cm^3
• 极化性: 33.503407 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5