6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 775919
• 分子式: C19H23N7O3
• 平均质量: 397.43102
• 单一同位素质量: 397.18623763
• SMILES: c12c(CN(C2)c2ncc(C(=O)NCc3nc(on3)C(C)C)cc2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H23N7O3/c1-12(2)19-23-16(24-29-19)9-21-18(28)13-3-4-17(20-7-13)25-10-14-8-22-26(5-6-27)15(14)11-25/h3-4,7-8,12,27H,5-6,9-11H2,1-2H3,(H,21,28)
• InChIKey: FKPIZJGQTRNWLP-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-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.148584
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.92989117
• LogD (pH = 7.4): 1.00062
• Log P: 1.0016043
• 摩尔折射率: 119.2402 cm^3
• 极化性: 39.073227 Å^3
• 极化表面积: 122.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.21
• 极化表面积: 122.2 Å^2
• 可自由旋转的化学键: 7