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

• ChemBase编号: 371650
• 分子式: C17H13N5OS2
• 平均质量: 367.44802
• 单一同位素质量: 367.05615206
• SMILES: c12nc(c3nc(oc3C)c3sccc3)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: Cc1oc(nc1c1[nH]c2c(n1)n(nc2)Cc1cccs1)c1cccs1
• InChI: InChI=1S/C17H13N5OS2/c1-10-14(20-17(23-10)13-5-3-7-25-13)15-19-12-8-18-22(16(12)21-15)9-11-4-2-6-24-11/h2-8H,9H2,1H3,(H,19,21)
• InChIKey: RPWQRHABOLQWQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8934536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.686512
• LogD (pH = 7.4): 3.5855439
• Log P: 3.689723
• 摩尔折射率: 128.1567 cm^3
• 极化性: 37.784714 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: 4.07
• LOG S: -5.35
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5