4-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-N-(4-methylphenyl)morpholine-2-carboxamide

• ChemBase编号: 520135
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: n1c(n[nH]c1SCC(=O)N1CC(C(=O)Nc2ccc(cc2)C)OCC1)N
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C1OCCN(C1)C(=O)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C16H20N6O3S/c1-10-2-4-11(5-3-10)18-14(24)12-8-22(6-7-25-12)13(23)9-26-16-19-15(17)20-21-16/h2-5,12H,6-9H2,1H3,(H,18,24)(H3,17,19,20,21)
• InChIKey: WYJLWIVBWUODJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-N-(4-methylphenyl)morpholine-2-carboxamide
• IUPAC传统名: 4-{2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-(4-methylphenyl)morpholine-2-carboxamide
• 别名: 4-{[(3-amino-1H-1,2,4-triazol-5-yl)thio]acetyl}-N-(4-methylphenyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.437963
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.97942775
• LogD (pH = 7.4): 0.9794196
• Log P: 0.97945875
• 摩尔折射率: 101.8688 cm^3
• 极化性: 37.16603 Å^3
• 极化表面积: 126.23 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: 3
• Log P: 1.18
• LOG S: -2.95
• 极化表面积: 126.23 Å^2
• 可自由旋转的化学键: 5