N-(1H-1,2,3-benzotriazol-5-yl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 331921
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c12c(C(=O)Nc3cc4nn[nH]c4cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)nn[nH]2)CC
• InChI: InChI=1S/C18H20N8O/c1-3-25(4-2)10-12-8-19-17-14(9-20-26(17)11-12)18(27)21-13-5-6-15-16(7-13)23-24-22-15/h5-9,11H,3-4,10H2,1-2H3,(H,21,27)(H,22,23,24)
• InChIKey: DJVVSFSUGFOZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834043
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0948508
• LogD (pH = 7.4): 0.6417555
• Log P: 1.1176853
• Molar Refractivity: 115.3471 cm^3
• Polarizability: 39.178116 Å^3
• Polar Surface Area: 104.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.1
• LOG S: -4.19
• Polar Surface Area: 104.1 Å^2
• Rotatable Bonds: 6