3,5-dimethyl-1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}-1H-pyrazole

• ChemBase ID: 501466
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1(C2CN(C(=O)c3cn(nc3)C(C)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)19-7-13(6-16-19)15(21)18-8-14(9-18)20-12(4)5-11(3)17-20/h5-7,10,14H,8-9H2,1-4H3
• InChIKey: HMCFRXCTSACIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}-1H-pyrazole
• IUPAC Traditional name: 1-[1-(1-isopropylpyrazole-4-carbonyl)azetidin-3-yl]-3,5-dimethylpyrazole
• Synonyms: 1-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-azetidinyl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9185285
• LogD (pH = 7.4): 0.92120165
• Log P: 0.9212358
• Molar Refractivity: 103.4354 cm^3
• Polarizability: 30.160988 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: 0.27
• LOG S: -2.84
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3