2-{1-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 574416
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1nc(cn1C1CCN(C(=O)c2ncc[nH]2)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ncc[nH]1)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C16H17N7O/c24-16(15-18-7-8-19-15)22-9-4-12(5-10-22)23-11-14(20-21-23)13-3-1-2-6-17-13/h1-3,6-8,11-12H,4-5,9-10H2,(H,18,19)
• InChIKey: PDVHXIPYNWMLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-{1-[1-(1H-imidazole-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-{1-[1-(1H-imidazol-2-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

理论计算性质

JChem

• Acid pKa: 9.825191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58611935
• LogD (pH = 7.4): 0.58683664
• Log P: 0.5884334
• 摩尔折射率: 98.3785 cm^3
• 极化性: 34.062115 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.18
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3