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

• ChemBase编号: 465965
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c([nH]c(n1)c1oc(cc1)C1OCCCC1)c(nn2C1CCCC1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1ccc(o1)C1CCCCO1)C1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-12-17-19(23(22-12)13-6-2-3-7-13)21-18(20-17)16-10-9-15(25-16)14-8-4-5-11-24-14/h9-10,13-14H,2-8,11H2,1H3,(H,20,21)
• InChIKey: GYXAOIDLDUFBPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7851076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9715352
• LogD (pH = 7.4): 2.8469067
• Log P: 2.9753768
• 摩尔折射率: 115.828 cm^3
• 极化性: 37.260723 Å^3
• 极化表面积: 68.87 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: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.11
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 3