5-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 544614
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: n12c(nc(cc1NCCc1cn(nc1)c1ccccc1)C)ccn2
• Canonical SMILES: Cc1cc(NCCc2cnn(c2)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C18H18N6/c1-14-11-18(24-17(22-14)8-10-20-24)19-9-7-15-12-21-23(13-15)16-5-3-2-4-6-16/h2-6,8,10-13,19H,7,9H2,1H3
• InChIKey: ADYYVBARXRLHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4452662
• LogD (pH = 7.4): 2.4453635
• Log P: 2.4453647
• Molar Refractivity: 105.5415 cm^3
• Polarizability: 35.564804 Å^3
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.19
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 5