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

• ChemBase编号: 703183
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1nnn(c1)CC1CCCNC1)C
• InChI: InChI=1S/C15H23N7O2/c1-3-14-17-13(19-24-14)10-21(2)15(23)12-9-22(20-18-12)8-11-5-4-6-16-7-11/h9,11,16H,3-8,10H2,1-2H3
• InChIKey: TZACZHDKGXMZSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9324713
• LogD (pH = 7.4): -2.376157
• Log P: 0.42196992
• 摩尔折射率: 100.5008 cm^3
• 极化性: 32.96087 Å^3
• 极化表面积: 101.97 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: 7
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.05
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6