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

• ChemBase编号: 494975
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C17H24N4O2/c1-11(2)9-12-10-16(21-23-12)17(22)18-8-7-15-13-5-3-4-6-14(13)19-20-15/h10-11H,3-9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: IXAVSHBQYAXNFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.407979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5855367
• LogD (pH = 7.4): 2.5864027
• Log P: 2.5864174
• 摩尔折射率: 90.0277 cm^3
• 极化性: 33.034683 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.59
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6