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

• ChemBase编号: 689348
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1ncccc1O
• Canonical SMILES: O=C(c1ncccc1O)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C18H17N5O2/c24-15-7-4-10-20-17(15)18(25)22-13-5-3-6-14-12(13)11-21-23(14)16-8-1-2-9-19-16/h1-2,4,7-11,13,24H,3,5-6H2,(H,22,25)
• InChIKey: KQPVZLOJAZHPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]pyridine-2-carboxamide
• 别名: 3-hydroxy-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.97
• LOG S: -4.18
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.4980748
• LogD (pH = 7.4): 2.2706277
• Log P: 2.5021381
• 摩尔折射率: 92.8293 cm^3
• 极化性: 34.556465 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.5356193
• 质子受体: 5
• 质子供体: 2