N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 680477
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H19N7O3/c24-15(12-10-23(22-20-12)9-11-3-1-5-17-7-11)18-8-14-19-16(26-21-14)13-4-2-6-25-13/h2,4,6,10-11,17H,1,3,5,7-9H2,(H,18,24)
• InChIKey: SYRBXIWBKOBPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.368754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.918025
• LogD (pH = 7.4): -2.3603325
• Log P: 0.20319638
• 摩尔折射率: 114.029 cm^3
• 极化性: 34.693333 Å^3
• 极化表面积: 123.9 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: 8
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.91
• 极化表面积: 123.9 Å^2
• 可自由旋转的化学键: 6