4-(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)pyridine

• ChemBase ID: 435118
• Molecular Formular: C19H20N4
• Molecular Mass: 304.3889
• Monoisotopic Mass: 304.16879666
• SMILES: N1(CC(C1)c1ccncc1)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: n1ccc(cc1)C1CN(C1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H20N4/c1-8-21-23(11-1)13-17-4-2-16(3-5-17)12-22-14-19(15-22)18-6-9-20-10-7-18/h1-11,19H,12-15H2
• InChIKey: APOGSRUKVZQXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)pyridine
• IUPAC Traditional name: 4-(1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)pyridine
• Synonyms: 4-{1-[4-(1H-pyrazol-1-ylmethyl)benzyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32959232
• LogD (pH = 7.4): 1.4852031
• Log P: 2.3508656
• Molar Refractivity: 103.3676 cm^3
• Polarizability: 35.28756 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.34
• LOG S: -0.26
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5