N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 549264
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1(c(nnc1)SCCNC(=O)c1ccc(c2oc(cc2)C)cc1)C
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C17H18N4O2S/c1-12-3-8-15(23-12)13-4-6-14(7-5-13)16(22)18-9-10-24-17-20-19-11-21(17)2/h3-8,11H,9-10H2,1-2H3,(H,18,22)
• InChIKey: BDAHCYGHBDZIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-(5-methylfuran-2-yl)benzamide
• 别名: 4-(5-methyl-2-furyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.610458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9537175
• LogD (pH = 7.4): 1.9538507
• Log P: 1.9538525
• 摩尔折射率: 97.302 cm^3
• 极化性: 36.783512 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.41
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6