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

• ChemBase编号: 650217
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NC1CCCc2c1cnn2c1ccccn1)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)10-14-11-17(24-27-14)20(26)23-16-6-5-7-18-15(16)12-22-25(18)19-8-3-4-9-21-19/h3-4,8-9,11-13,16H,5-7,10H2,1-2H3,(H,23,26)
• InChIKey: AQJSXORDMDAAHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.412115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1914766
• LogD (pH = 7.4): 3.1915874
• Log P: 3.1915927
• 摩尔折射率: 103.2706 cm^3
• 极化性: 38.123474 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.25
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5