N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 498321
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H18N6O/c1-14-17(11-20-18-7-8-22-25(14)18)19(26)21-9-16-10-23-24(13-16)12-15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H,21,26)
• InChIKey: BQSRTSAASSYXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8035505
• LogD (pH = 7.4): 1.803655
• Log P: 1.8036566
• Molar Refractivity: 121.027 cm^3
• Polarizability: 36.5868 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -2.99
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5