2-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 343377
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: N1(Cc2c(n3nccc3)ccc(c2)OC)C(c2ncccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC1c1ccccn1)n1cccn1
• InChI: InChI=1S/C20H22N4O/c1-25-17-8-9-19(24-13-5-11-22-24)16(14-17)15-23-12-4-7-20(23)18-6-2-3-10-21-18/h2-3,5-6,8-11,13-14,20H,4,7,12,15H2,1H3
• InChIKey: VMRBTNMEAIZQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)pyridine
• Synonyms: 2-{1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]pyrrolidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9682439
• LogD (pH = 7.4): 2.6401646
• Log P: 3.0488162
• Molar Refractivity: 98.6454 cm^3
• Polarizability: 38.63633 Å^3
• Polar Surface Area: 43.18 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: 1.94
• LOG S: -0.99
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5