6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 790244
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c12c(CN(C2)c2ncc(C(=O)NCCCc3ncccc3)cc2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C21H24N6O2/c28-11-10-27-19-15-26(14-17(19)13-25-27)20-7-6-16(12-24-20)21(29)23-9-3-5-18-4-1-2-8-22-18/h1-2,4,6-8,12-13,28H,3,5,9-11,14-15H2,(H,23,29)
• InChIKey: JPAGXMABTSOOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.532092
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6611351
• LogD (pH = 7.4): 0.778185
• Log P: 0.77979726
• 摩尔折射率: 122.2466 cm^3
• 极化性: 41.210472 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.35
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 8