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

• ChemBase编号: 352252
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O/c1-13(2)16-10-17(14(3)9-19(16)27-4)20-24-18-11-23-26(21(18)25-20)12-15-5-7-22-8-6-15/h5-11,13H,12H2,1-4H3,(H,24,25)
• InChIKey: QBZXRRORIUSPJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.379355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6436036
• LogD (pH = 7.4): 3.8238213
• Log P: 3.830707
• 摩尔折射率: 127.3265 cm^3
• 极化性: 41.24549 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.97
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5