4-{1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]azetidin-3-yl}pyridine

• ChemBase ID: 739048
• Molecular Formular: C18H15ClN4O
• Molecular Mass: 338.7909
• Monoisotopic Mass: 338.0934388
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2Cl)CC(C1)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1C(=O)N1CC(C1)c1ccncc1)n1cccn1
• InChI: InChI=1S/C18H15ClN4O/c19-17-3-2-15(23-9-1-6-21-23)10-16(17)18(24)22-11-14(12-22)13-4-7-20-8-5-13/h1-10,14H,11-12H2
• InChIKey: WEVLSYKJXRBPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 4-{1-[2-chloro-5-(pyrazol-1-yl)benzoyl]azetidin-3-yl}pyridine
• Synonyms: 4-{1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1306047
• LogD (pH = 7.4): 2.243289
• Log P: 2.2449913
• Molar Refractivity: 93.3472 cm^3
• Polarizability: 35.601295 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.47
• LOG S: -1.63
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3