3-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 411125
• 分子式: C9H15N5O3
• 平均质量: 241.2471
• 单一同位素质量: 241.11748937
• SMILES: c1(nc(n[nH]1)N)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1nc(n[nH]1)N
• InChI: InChI=1S/C9H15N5O3/c1-2-17-6-4-16-3-5(6)11-8(15)7-12-9(10)14-13-7/h5-6H,2-4H2,1H3,(H,11,15)(H3,10,12,13,14)/t5-,6-/m0/s1
• InChIKey: ZZSGJVSDMQBPBD-WDSKDSINSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-amino-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-amino-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9306965
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.898075
• LogD (pH = 7.4): -1.0055367
• Log P: -0.8965024
• 摩尔折射率: 61.2252 cm^3
• 极化性: 22.128725 Å^3
• 极化表面积: 115.15 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: 3
• Log P: -1.59
• LOG S: -0.91
• 极化表面积: 115.15 Å^2
• 可自由旋转的化学键: 4