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

• ChemBase编号: 710737
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C15H23N7O/c1-2-21-11-17-7-13(21)8-18-15(23)14-10-22(20-19-14)9-12-4-3-5-16-6-12/h7,10-12,16H,2-6,8-9H2,1H3,(H,18,23)
• InChIKey: KGFWKZXGMSSHGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9742935
• LogD (pH = 7.4): -3.0592332
• Log P: -0.41898146
• 摩尔折射率: 98.8873 cm^3
• 极化性: 32.75936 Å^3
• 极化表面积: 89.66 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: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.22
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6