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

• ChemBase编号: 747348
• 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)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C15H23N7O/c1-21-10-12(9-18-21)8-17-15(23)14-11-22(20-19-14)7-5-13-4-2-3-6-16-13/h9-11,13,16H,2-8H2,1H3,(H,17,23)
• InChIKey: FRORQXRENHTKAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.633692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9946532
• LogD (pH = 7.4): -2.5775516
• Log P: 0.05497666
• 摩尔折射率: 109.8395 cm^3
• 极化性: 32.753094 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: -0.74
• LOG S: -2.19
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6