1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 510570
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C18H22N8O2/c1-11(2)19-17(27)16-10-26(24-22-16)13-5-7-25(8-6-13)18(28)12-3-4-14-15(9-12)21-23-20-14/h3-4,9-11,13H,5-8H2,1-2H3,(H,19,27)(H,20,21,23)
• InChIKey: RTQWMLFPPNZAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-4-yl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.207089
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.68885887
• LogD (pH = 7.4): 0.62841374
• Log P: 0.68969095
• 摩尔折射率: 114.4818 cm^3
• 极化性: 39.02106 Å^3
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.79
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 4