2-{5-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 496715
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12c(CN(C2)c2cc(C(=O)N3CCCC3)ccn2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H21N5O2/c23-8-7-22-15-12-21(11-14(15)10-19-22)16-9-13(3-4-18-16)17(24)20-5-1-2-6-20/h3-4,9-10,23H,1-2,5-8,11-12H2
• InChIKey: FFLMLZIQLBDCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[4-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25086865
• LogD (pH = 7.4): 0.29473332
• Log P: 0.29532427
• 摩尔折射率: 103.2964 cm^3
• 极化性: 33.64766 Å^3
• 极化表面积: 74.49 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: 4
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.7
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4