2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 755894
• 分子式: C10H13N5O2S
• 平均质量: 267.30752
• 单一同位素质量: 267.07899568
• SMILES: n1c(n[nH]c1SCC(=O)NCc1oc(cc1)C)N
• Canonical SMILES: O=C(NCc1ccc(o1)C)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C10H13N5O2S/c1-6-2-3-7(17-6)4-12-8(16)5-18-10-13-9(11)14-15-10/h2-3H,4-5H2,1H3,(H,12,16)(H3,11,13,14,15)
• InChIKey: HPVWMCQOJMHWKJ-UHFFFAOYSA-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-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.423934
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.32087034
• LogD (pH = 7.4): 0.32086107
• Log P: 0.32090133
• 摩尔折射率: 70.9024 cm^3
• 极化性: 25.517673 Å^3
• 极化表面积: 109.83 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: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.21
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 5