1-({2-[1-(butan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)-1H-pyrazole

• ChemBase编号: 629382
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12nc([nH]c1cnn2C(CC)C)c1c(Cn2nccc2)cccc1
• Canonical SMILES: CCC(n1ncc2c1nc([nH]2)c1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C18H20N6/c1-3-13(2)24-18-16(11-20-24)21-17(22-18)15-8-5-4-7-14(15)12-23-10-6-9-19-23/h4-11,13H,3,12H2,1-2H3,(H,21,22)
• InChIKey: PQPDEEREGABVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[1-(butan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)-1H-pyrazole
• IUPAC传统名: 1-({2-[1-(sec-butyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}methyl)pyrazole
• 别名: 1-sec-butyl-5-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.256767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1454155
• LogD (pH = 7.4): 3.1657896
• Log P: 3.1713858
• 摩尔折射率: 126.383 cm^3
• 极化性: 36.511513 Å^3
• 极化表面积: 64.32 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: 3.47
• LOG S: -4.5
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5