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

• ChemBase编号: 734402
• 分子式: C16H15N5S
• 平均质量: 309.3888
• 单一同位素质量: 309.10481651
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C16H15N5S/c1-2-11-5-6-13(17-8-11)15-19-14-9-18-21(16(14)20-15)10-12-4-3-7-22-12/h3-9H,2,10H2,1H3,(H,19,20)
• InChIKey: UQHBVUBFXHRLKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.355258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4860656
• LogD (pH = 7.4): 3.446872
• Log P: 3.4866695
• 摩尔折射率: 107.7914 cm^3
• 极化性: 33.772995 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.65
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4