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

• ChemBase编号: 753526
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c12nc(c3cn(nc3)c3ccc(cc3)C(C)C)[nH]c1cnn2C
• Canonical SMILES: CC(c1ccc(cc1)n1ncc(c1)c1[nH]c2c(n1)n(nc2)C)C
• InChI: InChI=1S/C17H18N6/c1-11(2)12-4-6-14(7-5-12)23-10-13(8-19-23)16-20-15-9-18-22(3)17(15)21-16/h4-11H,1-3H3,(H,20,21)
• InChIKey: YWIWIGQQFPCURQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.802084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0413709
• LogD (pH = 7.4): 3.0390444
• Log P: 3.0539749
• 摩尔折射率: 111.7281 cm^3
• 极化性: 35.368965 Å^3
• 极化表面积: 64.32 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: 4.17
• LOG S: -5.0
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3