N-[2-(1H-imidazol-4-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 481700
• 分子式: C13H14N6O2S
• 平均质量: 318.35426
• 单一同位素质量: 318.08989472
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H14N6O2S/c20-12(15-4-3-9-5-14-7-16-9)11-2-1-10(21-11)6-22-13-17-8-18-19-13/h1-2,5,7-8H,3-4,6H2,(H,14,16)(H,15,20)(H,17,18,19)
• InChIKey: IMSBQVWRFMIXBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 9.015909
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1557169
• LogD (pH = 7.4): -0.5703386
• Log P: -0.34936917
• 摩尔折射率: 84.2651 cm^3
• 极化性: 30.66403 Å^3
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.06
• LOG S: -1.93
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 7