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

• ChemBase编号: 714737
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H23N7O/c23-15(18-7-4-13-9-16-11-19-13)14-10-22(21-20-14)8-5-12-3-1-2-6-17-12/h9-12,17H,1-8H2,(H,16,19)(H,18,23)
• InChIKey: FVKFTYWJZMLERS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.730435
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.011528
• LogD (pH = 7.4): -2.8577704
• Log P: -0.15811706
• 摩尔折射率: 98.0681 cm^3
• 极化性: 32.839447 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.14
• LOG S: -1.85
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7