4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2,5,7-trimethylquinoline

• ChemBase ID: 348703
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1(C2CN(C(=O)c3c4c(nc(c3)C)cc(cc4C)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)N1CC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H24N4O/c1-12-6-13(2)20-18(9-14(3)22-19(20)7-12)21(26)24-10-17(11-24)25-16(5)8-15(4)23-25/h6-9,17H,10-11H2,1-5H3
• InChIKey: QMCJUOJZGSBXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2,5,7-trimethylquinoline
• IUPAC Traditional name: 4-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-2,5,7-trimethylquinoline
• Synonyms: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-2,5,7-trimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0062985
• LogD (pH = 7.4): 3.0354772
• Log P: 3.0358603
• Molar Refractivity: 113.9598 cm^3
• Polarizability: 39.799427 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -4.55
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2