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

• ChemBase编号: 790005
• 分子式: C21H19N7O
• 平均质量: 385.42186
• 单一同位素质量: 385.16510826
• SMILES: c12c(nc([nH]2)c2cc(Cn3ncnc3)c(cc2)OC)n(nc1c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1[nH]c2c(n1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C21H19N7O/c1-27-21-19(18(26-27)14-6-4-3-5-7-14)24-20(25-21)15-8-9-17(29-2)16(10-15)11-28-13-22-12-23-28/h3-10,12-13H,11H2,1-2H3,(H,24,25)
• InChIKey: XMCVFQWYMIZJKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.883397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0337396
• LogD (pH = 7.4): 3.0516713
• Log P: 3.0643651
• 摩尔折射率: 143.0931 cm^3
• 极化性: 43.575405 Å^3
• 极化表面积: 86.44 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.42
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 5