1-{[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 466737
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C18H19N7O3/c26-17(16-9-19-21-25(16)14-6-2-1-3-7-14)23-8-4-5-13(10-23)11-24-12-15(18(27)28)20-22-24/h1-3,6-7,9,12-13H,4-5,8,10-11H2,(H,27,28)
• InChIKey: YAMFVNAMIRGXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(3-phenyl-1,2,3-triazole-4-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.024635
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1417007
• LogD (pH = 7.4): -2.1729908
• Log P: 1.2986394
• 摩尔折射率: 111.9108 cm^3
• 极化性: 37.636692 Å^3
• 极化表面积: 119.03 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: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.56
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5