N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 842645
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCn1nnc(c1)C
• Canonical SMILES: Cc1nnn(c1)CCNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C12H17N5O2/c1-8(2)11-6-10(15-19-11)12(18)13-4-5-17-7-9(3)14-16-17/h6-8H,4-5H2,1-3H3,(H,13,18)
• InChIKey: UNQWJUIUWDWAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.38198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8650841
• LogD (pH = 7.4): 0.8650856
• Log P: 0.8650897
• 摩尔折射率: 81.1893 cm^3
• 极化性: 25.668356 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: 0.22
• LOG S: -2.62
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5