4-(1-ethyl-1H-imidazol-2-yl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine

• ChemBase编号: 643239
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C18H22N6O2S/c1-2-23-10-7-19-16(23)13-5-8-24(9-6-13)17(25)15-4-3-14(26-15)11-27-18-20-12-21-22-18/h3-4,7,10,12-13H,2,5-6,8-9,11H2,1H3,(H,20,21,22)
• InChIKey: AGIYAXCMCXKKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.947224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1055627
• LogD (pH = 7.4): 0.6594964
• Log P: 0.80460006
• 摩尔折射率: 106.2542 cm^3
• 极化性: 39.02106 Å^3
• 极化表面积: 92.84 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.58
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 6