2-(3-{1-[(3-methoxyphenyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase ID: 730455
• Molecular Formular: C21H18N4O
• Molecular Mass: 342.39382
• Monoisotopic Mass: 342.14806122
• SMILES: n1n(ccc1c1cc(c2ncccn2)ccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1ccc(n1)c1cccc(c1)c1ncccn1
• InChI: InChI=1S/C21H18N4O/c1-26-19-8-2-5-16(13-19)15-25-12-9-20(24-25)17-6-3-7-18(14-17)21-22-10-4-11-23-21/h2-14H,15H2,1H3
• InChIKey: CFJZUTFZDJHWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[(3-methoxyphenyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC Traditional name: 2-(3-{1-[(3-methoxyphenyl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• Synonyms: 2-{3-[1-(3-methoxybenzyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3144426
• LogD (pH = 7.4): 4.3146114
• Log P: 4.3146133
• Molar Refractivity: 122.8768 cm^3
• Polarizability: 40.508797 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -4.84
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5