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

• ChemBase编号: 772776
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1nc(cn1C1CCN(C(=O)c2nc(c[nH]2)C)CC1)c1ncccc1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C17H19N7O/c1-12-10-19-16(20-12)17(25)23-8-5-13(6-9-23)24-11-15(21-22-24)14-4-2-3-7-18-14/h2-4,7,10-11,13H,5-6,8-9H2,1H3,(H,19,20)
• InChIKey: QKPZQJSDXKXHKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.243192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7179886
• LogD (pH = 7.4): 0.71972066
• Log P: 0.7198036
• 摩尔折射率: 102.97 cm^3
• 极化性: 35.825657 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: -0.54
• LOG S: -2.51
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3