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

• ChemBase编号: 470562
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c([nH]c(n1)c1c(n3nccc3)ccc(c1)OC)c(nn2C(C)C)C
• Canonical SMILES: COc1ccc(c(c1)c1[nH]c2c(n1)n(nc2C)C(C)C)n1cccn1
• InChI: InChI=1S/C18H20N6O/c1-11(2)24-18-16(12(3)22-24)20-17(21-18)14-10-13(25-4)6-7-15(14)23-9-5-8-19-23/h5-11H,1-4H3,(H,20,21)
• InChIKey: UCFMNYAVISEVSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.945187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.537651
• LogD (pH = 7.4): 2.5451224
• Log P: 2.5560474
• 摩尔折射率: 117.7594 cm^3
• 极化性: 37.862556 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.07
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4