4-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]isoquinoline

• ChemBase ID: 491581
• Molecular Formular: C19H15N3
• Molecular Mass: 285.3425
• Monoisotopic Mass: 285.1265975
• SMILES: n1c(ccn1C)c1cc(c2c3c(cnc2)cccc3)ccc1
• Canonical SMILES: Cn1ccc(n1)c1cccc(c1)c1cncc2c1cccc2
• InChI: InChI=1S/C19H15N3/c1-22-10-9-19(21-22)15-7-4-6-14(11-15)18-13-20-12-16-5-2-3-8-17(16)18/h2-13H,1H3
• InChIKey: MVVSAAWVGKKJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]isoquinoline
• IUPAC Traditional name: 4-[3-(1-methylpyrazol-3-yl)phenyl]isoquinoline
• Synonyms: 4-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7656634
• LogD (pH = 7.4): 3.8519604
• Log P: 3.8532112
• Molar Refractivity: 99.1551 cm^3
• Polarizability: 37.7236 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.92
• LOG S: -4.63
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2