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

• ChemBase编号: 515172
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)NC2Cc3c([nH]nc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1CCc2c(C1)cn[nH]2)C
• InChI: InChI=1S/C15H20N4O2/c1-9(2)5-12-7-14(21-19-12)15(20)17-11-3-4-13-10(6-11)8-16-18-13/h7-9,11H,3-6H2,1-2H3,(H,16,18)(H,17,20)
• InChIKey: XFTLSKMUASTWSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.578808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5211229
• LogD (pH = 7.4): 1.5212117
• Log P: 1.5212387
• 摩尔折射率: 80.3879 cm^3
• 极化性: 29.516718 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.42
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4