5-hydroxy-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 602910
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C17H16N6O2/c24-16-10-19-13(9-20-16)17(25)22-12-4-3-5-14-11(12)8-21-23(14)15-6-1-2-7-18-15/h1-2,6-10,12H,3-5H2,(H,20,24)(H,22,25)
• InChIKey: SHTPLPLBZMNQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.706064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2287804
• LogD (pH = 7.4): 1.226812
• Log P: 1.2289232
• 摩尔折射率: 90.9859 cm^3
• 极化性: 33.694912 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.73
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 3