1-cyclopentyl-5-(5-methylfuran-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 757543
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C14H16N4O/c1-9-6-7-12(19-9)13-16-11-8-15-18(14(11)17-13)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,16,17)
• InChIKey: VHCLYWOLNZQHAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.005241
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3344734
• LogD (pH = 7.4): 2.254365
• Log P: 2.337657
• 摩尔折射率: 93.1294 cm^3
• 极化性: 28.093967 Å^3
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.38
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 2