2-phenyl-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-oxazole

• ChemBase编号: 758681
• 分子式: C18H13N5OS
• 平均质量: 347.39372
• 单一同位素质量: 347.08408106
• SMILES: c12nc(c3nc(oc3)c3ccccc3)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: c1ccc(cc1)c1occ(n1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C18H13N5OS/c1-2-5-12(6-3-1)18-21-15(11-24-18)16-20-14-9-19-23(17(14)22-16)10-13-7-4-8-25-13/h1-9,11H,10H2,(H,20,22)
• InChIKey: ZNIPCLKLFKAQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-oxazole
• IUPAC传统名: 2-phenyl-4-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-oxazole
• 别名: 5-(2-phenyl-1,3-oxazol-4-yl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.8501263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7097025
• LogD (pH = 7.4): 3.5996227
• Log P: 3.7130136
• 摩尔折射率: 126.1171 cm^3
• 极化性: 37.3331 Å^3
• 极化表面积: 72.53 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: 3.98
• LOG S: -5.13
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4