3-methyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

• ChemBase ID: 407803
• Molecular Formular: C21H18N4
• Molecular Mass: 326.39442
• Monoisotopic Mass: 326.1531466
• SMILES: n1n(ccc1c1cc(c2ncccc2C)ccc1)Cc1cnccc1
• Canonical SMILES: Cc1cccnc1c1cccc(c1)c1ccn(n1)Cc1cccnc1
• InChI: InChI=1S/C21H18N4/c1-16-5-3-11-23-21(16)19-8-2-7-18(13-19)20-9-12-25(24-20)15-17-6-4-10-22-14-17/h2-14H,15H2,1H3
• InChIKey: SREMSCCXPLXIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC Traditional name: 3-methyl-2-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• Synonyms: 3-methyl-2-{3-[1-(3-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0408864
• LogD (pH = 7.4): 4.2663784
• Log P: 4.269807
• Molar Refractivity: 109.8298 cm^3
• Polarizability: 40.510468 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -3.21
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4