3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one

• ChemBase ID: 500992
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(CC1)c1cc(OC)ccc1)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-13(2)19-20-16(12)7-8-18(22)21-10-9-17(21)14-5-4-6-15(11-14)23-3/h4-6,11,17H,7-10H2,1-3H3,(H,19,20)
• InChIKey: HIBMDXQHZXLAQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one
• Synonyms: 3-{3-[2-(3-methoxyphenyl)azetidin-1-yl]-3-oxopropyl}-4,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1018198
• LogD (pH = 7.4): 2.1020555
• Log P: 2.1020586
• Molar Refractivity: 90.6791 cm^3
• Polarizability: 34.298523 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: 2.42
• LOG S: -3.55
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5