N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 626810
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: c1(C(=O)N(CC#C)CC=C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: C=CCN(C(=O)c1ccc(o1)CSc1[nH]cnn1)CC#C
• InChI: InChI=1S/C14H14N4O2S/c1-3-7-18(8-4-2)13(19)12-6-5-11(20-12)9-21-14-15-10-16-17-14/h1,4-6,10H,2,7-9H2,(H,15,16,17)
• InChIKey: RXVWONBGWSYDOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90879583
• LogD (pH = 7.4): 0.8950723
• Log P: 0.90915203
• 摩尔折射率: 84.1601 cm^3
• 极化性: 30.227968 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.72
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8