5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-3-propyl-1H-pyrazole

• ChemBase ID: 692582
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC1c1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O2/c1-3-5-13-11-15(19-18-13)17(21)20-9-8-16(20)12-6-4-7-14(10-12)22-2/h4,6-7,10-11,16H,3,5,8-9H2,1-2H3,(H,18,19)
• InChIKey: CTADOWVXGLOVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-3-propyl-1H-pyrazole
• IUPAC Traditional name: 3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-5-propyl-2H-pyrazole
• Synonyms: 5-{[2-(3-methoxyphenyl)-1-azetidinyl]carbonyl}-3-propyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.759979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.286758
• LogD (pH = 7.4): 2.285055
• Log P: 2.2869017
• Molar Refractivity: 85.9565 cm^3
• Polarizability: 32.327065 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -2.5
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5