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

• ChemBase编号: 773090
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c26-18(15-12-25(24-22-15)11-13-5-4-8-19-9-13)20-10-16-21-17(23-27-16)14-6-2-1-3-7-14/h1-3,6-7,12-13,19H,4-5,8-11H2,(H,20,26)
• InChIKey: BNXHABYINDAMGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.329468
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.973614
• LogD (pH = 7.4): -1.4157766
• Log P: 1.1351684
• 摩尔折射率: 121.7639 cm^3
• 极化性: 37.725285 Å^3
• 极化表面积: 110.76 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: 2
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6