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

• ChemBase编号: 545004
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12c(nc([nH]2)c2c(Cn3nccc3)cccc2)n(nc1C(C)C)C
• Canonical SMILES: CC(c1nn(c2c1[nH]c(n2)c1ccccc1Cn1cccn1)C)C
• InChI: InChI=1S/C18H20N6/c1-12(2)15-16-18(23(3)22-15)21-17(20-16)14-8-5-4-7-13(14)11-24-10-6-9-19-24/h4-10,12H,11H2,1-3H3,(H,20,21)
• InChIKey: AHOQBMUJQPLZCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2214456
• LogD (pH = 7.4): 3.242354
• Log P: 3.2503726
• 摩尔折射率: 126.4845 cm^3
• 极化性: 36.429718 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.092921

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.35
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4