1-butyl-3-methyl-5-(thiophen-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 706347
• 分子式: C13H16N4S
• 平均质量: 260.35794
• 单一同位素质量: 260.10956753
• SMILES: c12c([nH]c(n1)c1cscc1)c(nn2CCCC)C
• Canonical SMILES: CCCCn1nc(c2c1nc([nH]2)c1cscc1)C
• InChI: InChI=1S/C13H16N4S/c1-3-4-6-17-13-11(9(2)16-17)14-12(15-13)10-5-7-18-8-10/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: RHQJSYRGNGWRJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-methyl-5-(thiophen-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-butyl-3-methyl-5-(thiophen-3-yl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-butyl-3-methyl-5-(3-thienyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.022667
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9360363
• LogD (pH = 7.4): 2.9495978
• Log P: 2.9588583
• 摩尔折射率: 94.7465 cm^3
• 极化性: 28.757717 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.75
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4