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

• ChemBase编号: 579724
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1c([nH]nc1)SCCNC(=O)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCSc1ncn[nH]1)N1CCCCC1
• InChI: InChI=1S/C16H23N5O2S/c1-12(21-8-3-2-4-9-21)13-5-6-14(23-13)15(22)17-7-10-24-16-18-11-19-20-16/h5-6,11-12H,2-4,7-10H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: DEMLQOZPTJSGNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.317454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78142947
• LogD (pH = 7.4): 0.7057731
• Log P: 0.7490754
• 摩尔折射率: 96.7909 cm^3
• 极化性: 36.027905 Å^3
• 极化表面积: 87.05 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: 2
• Log P: 2.02
• LOG S: -3.47
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7