N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 402870
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n12c(nc(cc1NCc1cn(nc1)Cc1ccccc1)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCc2cnn(c2)Cc2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C20H22N6/c1-2-6-18-11-20(26-19(24-18)9-10-22-26)21-12-17-13-23-25(15-17)14-16-7-4-3-5-8-16/h3-5,7-11,13,15,21H,2,6,12,14H2,1H3
• InChIKey: ODFGOZORVCXJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3682075
• LogD (pH = 7.4): 3.3683212
• Log P: 3.3683228
• Molar Refractivity: 125.1687 cm^3
• Polarizability: 38.562733 Å^3
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -4.54
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 7