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

• ChemBase编号: 618738
• 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)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C16H22N6O3/c1-11(2)22-9-13(6-17-22)15(23)20-5-3-4-12(7-20)8-21-10-14(16(24)25)18-19-21/h6,9-12H,3-5,7-8H2,1-2H3,(H,24,25)
• InChIKey: QMGOJBNISMPEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0281496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5654125
• LogD (pH = 7.4): -2.5966916
• Log P: 0.87493867
• 摩尔折射率: 113.3854 cm^3
• 极化性: 33.730267 Å^3
• 极化表面积: 106.14 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: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.27
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5