3-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]azetidin-3-yl}pyridine

• ChemBase ID: 545908
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H18N4O/c24-19(22-13-18(14-22)17-6-2-7-20-11-17)16-5-1-4-15(10-16)12-23-9-3-8-21-23/h1-11,18H,12-14H2
• InChIKey: KNARSOWYJUEBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6227157
• LogD (pH = 7.4): 1.7062557
• Log P: 1.7074614
• Molar Refractivity: 103.6967 cm^3
• Polarizability: 34.80829 Å^3
• Polar Surface Area: 51.02 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: 0.03
• LOG S: -1.56
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4