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

• ChemBase编号: 540938
• 分子式: C13H11N5S2
• 平均质量: 301.38994
• 单一同位素质量: 301.04558738
• SMILES: c12nc(c3sc(nc3)C)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: Cc1ncc(s1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C13H11N5S2/c1-8-14-6-11(20-8)12-16-10-5-15-18(13(10)17-12)7-9-3-2-4-19-9/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: CEURZMUNYIHQNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.309268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.133678
• LogD (pH = 7.4): 2.0950425
• Log P: 2.1390653
• 摩尔折射率: 100.1113 cm^3
• 极化性: 30.632406 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3