2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 555938
• 分子式: C13H18N6O3S
• 平均质量: 338.38542
• 单一同位素质量: 338.11610947
• SMILES: n1c(n[nH]c1SCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)N
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C13H18N6O3S/c1-7-2-9(22-19-7)3-8-4-21-5-10(8)15-11(20)6-23-13-16-12(14)17-18-13/h2,8,10H,3-6H2,1H3,(H,15,20)(H3,14,16,17,18)/t8-,10+/m1/s1
• InChIKey: IVNULWLYYKCSBJ-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.439727
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.44448423
• LogD (pH = 7.4): -0.444487
• Log P: -0.44444796
• 摩尔折射率: 87.5367 cm^3
• 极化性: 32.021847 Å^3
• 极化表面积: 131.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.88
• LOG S: -2.22
• 极化表面积: 131.95 Å^2
• 可自由旋转的化学键: 6