ethyl 5-{[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}furan-2-carboxylate

• ChemBase编号: 790398
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: n1(c(nn(c1=O)Cc1oc(C(=O)OCC)cc1)C1CNCCC1)CC
• Canonical SMILES: CCOC(=O)c1ccc(o1)Cn1nc(n(c1=O)CC)C1CCCNC1
• InChI: InChI=1S/C17H24N4O4/c1-3-20-15(12-6-5-9-18-10-12)19-21(17(20)23)11-13-7-8-14(25-13)16(22)24-4-2/h7-8,12,18H,3-6,9-11H2,1-2H3
• InChIKey: WNWRLYMJZACOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[4-ethyl-5-oxo-3-(piperidin-3-yl)-1,2,4-triazol-1-yl]methyl}furan-2-carboxylate
• 别名: ethyl 5-[(4-ethyl-5-oxo-3-piperidin-3-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl]-2-furoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5668238
• LogD (pH = 7.4): -0.3156546
• Log P: 1.5687928
• 摩尔折射率: 91.6401 cm^3
• 极化性: 35.09078 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.91
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 7