ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}amine

• ChemBase编号: 535241
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: n1nc(cn1CC1CCNCC1)CN(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(Cc1nnn(c1)CC1CCNCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H27N7/c1-3-22(10-15-8-18-21(2)9-15)12-16-13-23(20-19-16)11-14-4-6-17-7-5-14/h8-9,13-14,17H,3-7,10-12H2,1-2H3
• InChIKey: VOPPHPQBJRDYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}amine
• IUPAC传统名: ethyl[(1-methylpyrazol-4-yl)methyl]{[1-(piperidin-4-ylmethyl)-1,2,3-triazol-4-yl]methyl}amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[1-(piperidin-4-ylmethyl)-1H-1,2,3-triazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4154012
• LogD (pH = 7.4): -2.146747
• Log P: 0.65659875
• 摩尔折射率: 114.5779 cm^3
• 极化性: 35.07629 Å^3
• 极化表面积: 63.8 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: 1
• Log P: -0.05
• LOG S: -1.77
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 7