3-amino-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 329787
• 分子式: C10H14N6O2
• 平均质量: 250.25716
• 单一同位素质量: 250.11782372
• SMILES: c1(nc(n[nH]1)N)C(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1[nH]nc(n1)N)C
• InChI: InChI=1S/C10H14N6O2/c1-3-6-4-7(18-15-6)5-16(2)9(17)8-12-10(11)14-13-8/h4H,3,5H2,1-2H3,(H3,11,12,13,14)
• InChIKey: GVSQRYYIZDRXTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.83846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04471281
• LogD (pH = 7.4): -0.17384665
• Log P: -0.042766795
• 摩尔折射率: 67.0654 cm^3
• 极化性: 23.251068 Å^3
• 极化表面积: 113.93 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: 2
• Log P: -0.96
• LOG S: -1.52
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 4