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

• ChemBase编号: 759008
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(=O)O)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C16H22N6O3/c1-2-7-22-14(5-6-17-22)15(23)20-8-3-4-12(9-20)10-21-11-13(16(24)25)18-19-21/h5-6,11-12H,2-4,7-10H2,1H3,(H,24,25)
• InChIKey: WHAGIGDWDOMHHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0287018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5394664
• LogD (pH = 7.4): -2.570743
• Log P: 0.9008872
• 摩尔折射率: 113.3681 cm^3
• 极化性: 33.73194 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.46
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6