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

• ChemBase编号: 531348
• 分子式: C10H13N5O2
• 平均质量: 235.24252
• 单一同位素质量: 235.10692468
• SMILES: c1(C(=O)N(Cc2onc(c2)CC)C)[nH]nnc1
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cnn[nH]1)C
• InChI: InChI=1S/C10H13N5O2/c1-3-7-4-8(17-13-7)6-15(2)10(16)9-5-11-14-12-9/h4-5H,3,6H2,1-2H3,(H,11,12,14)
• InChIKey: MOGMLVHMHTVMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[(3-ethyl-5-isoxazolyl)methyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1293054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1336408
• LogD (pH = 7.4): -1.174748
• Log P: -0.044526827
• 摩尔折射率: 62.0022 cm^3
• 极化性: 22.089682 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -1.44
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4