1-({3-[2-(thiophen-2-yl)azetidine-1-carbonyl]phenyl}methyl)-1H-pyrazole

• ChemBase ID: 571903
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H17N3OS/c22-18(21-10-7-16(21)17-6-2-11-23-17)15-5-1-4-14(12-15)13-20-9-3-8-19-20/h1-6,8-9,11-12,16H,7,10,13H2
• InChIKey: XPSJEMJKKHEIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[2-(thiophen-2-yl)azetidine-1-carbonyl]phenyl}methyl)-1H-pyrazole
• IUPAC Traditional name: 1-({3-[2-(thiophen-2-yl)azetidine-1-carbonyl]phenyl}methyl)pyrazole
• Synonyms: 1-(3-{[2-(2-thienyl)azetidin-1-yl]carbonyl}benzyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0090044
• LogD (pH = 7.4): 3.0091262
• Log P: 3.0091279
• Molar Refractivity: 102.5149 cm^3
• Polarizability: 34.361675 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.39
• LOG S: -3.6
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4