3-methyl-1-(2-methylpropyl)-5-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 406478
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c12c([nH]c(n1)C(CC)CC)c(nn2CC(C)C)C
• Canonical SMILES: CCC(c1[nH]c2c(n1)n(nc2C)CC(C)C)CC
• InChI: InChI=1S/C14H24N4/c1-6-11(7-2)13-15-12-10(5)17-18(8-9(3)4)14(12)16-13/h9,11H,6-8H2,1-5H3,(H,15,16)
• InChIKey: ZCPIDSYSYPKIFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-5-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-5-(pentan-3-yl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(1-ethylpropyl)-1-isobutyl-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.08908
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1380417
• LogD (pH = 7.4): 3.325845
• Log P: 3.3297744
• 摩尔折射率: 85.2538 cm^3
• 极化性: 28.966457 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.77
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 10