2-(5-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 626682
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1oc(cc1)C1OCCCC1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C17H23N3O3/c21-7-6-20-15-12-19(10-13(15)9-18-20)11-14-4-5-17(23-14)16-3-1-2-8-22-16/h4-5,9,16,21H,1-3,6-8,10-12H2
• InChIKey: LALCZENQDWUJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{[5-(oxan-2-yl)furan-2-yl]methyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55111
• LogD (pH = 7.4): 0.8097284
• Log P: 0.8142599
• 摩尔折射率: 98.4888 cm^3
• 极化性: 33.317657 Å^3
• 极化表面积: 63.66 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -0.4
• 极化表面积: 63.66 Å^2
• 可自由旋转的化学键: 5