1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]phenyl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 381281
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(C2CN(C(=O)c3ccc(n4nc(cc4C)C)cc3)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)C(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H23N5O/c1-13-9-15(3)24(21-13)18-7-5-17(6-8-18)20(26)23-11-19(12-23)25-16(4)10-14(2)22-25/h5-10,19H,11-12H2,1-4H3
• InChIKey: HSWLPHQQJLYPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]phenyl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-{4-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]phenyl}-3,5-dimethylpyrazole
• Synonyms: 1-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}phenyl)-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1327329
• LogD (pH = 7.4): 2.1366923
• Log P: 2.1367428
• Molar Refractivity: 113.4675 cm^3
• Polarizability: 38.481472 Å^3
• Polar Surface Area: 55.95 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: 1.84
• LOG S: -3.32
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3