2-{2-[1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 660769
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H21N7O2/c20-17(27)13-25-11-8-21-18(25)14-6-9-24(10-7-14)19(28)16-12-26(23-22-16)15-4-2-1-3-5-15/h1-5,8,11-12,14H,6-7,9-10,13H2,(H2,20,27)
• InChIKey: GNMXLEIOFLXMAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11254938
• LogD (pH = 7.4): 0.50492513
• Log P: 0.5310449
• 摩尔折射率: 103.2717 cm^3
• 极化性: 39.17431 Å^3
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.29
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 5