5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}isoquinoline

• ChemBase ID: 844110
• Molecular Formular: C20H18N4
• Molecular Mass: 314.38372
• Monoisotopic Mass: 314.1531466
• SMILES: n1(nc(cc1C)C)Cc1cnc(c2c3c(cncc3)ccc2)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(nc1)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H18N4/c1-14-10-15(2)24(23-14)13-16-6-7-20(22-11-16)19-5-3-4-17-12-21-9-8-18(17)19/h3-12H,13H2,1-2H3
• InChIKey: NZPCZIOVSRGNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}isoquinoline
• IUPAC Traditional name: 5-{5-[(3,5-dimethylpyrazol-1-yl)methyl]pyridin-2-yl}isoquinoline
• Synonyms: 5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9543936
• LogD (pH = 7.4): 3.042483
• Log P: 3.043718
• Molar Refractivity: 106.2158 cm^3
• Polarizability: 38.808167 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.93
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3