1-[(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 764751
• 分子式: C18H21N7O3
• 平均质量: 383.40444
• 单一同位素质量: 383.17058757
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C18H21N7O3/c1-11-6-16-19-14(7-12(2)25(16)21-11)17(26)23-5-3-4-13(8-23)9-24-10-15(18(27)28)20-22-24/h6-7,10,13H,3-5,8-9H2,1-2H3,(H,27,28)
• InChIKey: PYGFXLGRAZFMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0776358
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3701853
• LogD (pH = 7.4): -2.4014094
• Log P: 0.72537684
• 摩尔折射率: 122.3994 cm^3
• 极化性: 37.07414 Å^3
• 极化表面积: 118.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.81
• 极化表面积: 118.51 Å^2
• 可自由旋转的化学键: 4