4-(1H-pyrazol-3-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide

• ChemBase ID: 521812
• Molecular Formular: C17H14N6O
• Molecular Mass: 318.33266
• Monoisotopic Mass: 318.1229091
• SMILES: c12n(ncc1CNC(=O)c1ccc(c3n[nH]cc3)cc1)cccn2
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H14N6O/c24-17(13-4-2-12(3-5-13)15-6-8-20-22-15)19-10-14-11-21-23-9-1-7-18-16(14)23/h1-9,11H,10H2,(H,19,24)(H,20,22)
• InChIKey: VAOCAGXOJSYXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-3-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• IUPAC Traditional name: 4-(1H-pyrazol-3-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• Synonyms: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.231508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7888541
• LogD (pH = 7.4): 1.7890196
• Log P: 1.7890217
• Molar Refractivity: 100.8129 cm^3
• Polarizability: 34.404037 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.32
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4