N-(1,2-oxazol-5-ylmethyl)-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 550078
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1oncc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1ccno1
• InChI: InChI=1S/C14H20N6O2/c21-14(16-9-12-4-7-17-22-12)13-10-20(19-18-13)8-5-11-3-1-2-6-15-11/h4,7,10-11,15H,1-3,5-6,8-9H2,(H,16,21)
• InChIKey: QAOKPNHVYRHHDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-5-ylmethyl)-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1,2-oxazol-5-ylmethyl)-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(isoxazol-5-ylmethyl)-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.451082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1378589
• LogD (pH = 7.4): -2.720041
• Log P: -0.12733509
• 摩尔折射率: 92.2556 cm^3
• 极化性: 30.208843 Å^3
• 极化表面积: 97.87 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: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.02
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6