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

• ChemBase ID: 764751
• Molecular Formular: C18H21N7O3
• Molecular Mass: 383.40444
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-({1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0776358
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3701853
• LogD (pH = 7.4): -2.4014094
• Log P: 0.72537684
• Molar Refractivity: 122.3994 cm^3
• Polarizability: 37.07414 Å^3
• Polar Surface Area: 118.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.95
• LOG S: -2.81
• Polar Surface Area: 118.51 Å^2
• Rotatable Bonds: 4