N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,5-dimethyl-1H-indazole-3-carboxamide

• ChemBase编号: 390644
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1n[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C16H18N4O2/c1-4-11-8-12(22-19-11)9-20(3)16(21)15-13-7-10(2)5-6-14(13)17-18-15/h5-8H,4,9H2,1-3H3,(H,17,18)
• InChIKey: QAAOYXYIIPUKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,5-dimethyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,5-dimethyl-1H-indazole-3-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N,5-dimethyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.38581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3344884
• LogD (pH = 7.4): 2.33406
• Log P: 2.3344975
• 摩尔折射率: 84.7646 cm^3
• 极化性: 32.10698 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 0.93
• LOG S: -2.17
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4