4-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase ID: 789743
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: n1(C2CN(C2)Cc2sc(nc2)N2CCOCC2)nc(cc1C)C
• Canonical SMILES: Cc1cc(nn1C1CN(C1)Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C16H23N5OS/c1-12-7-13(2)21(18-12)14-9-19(10-14)11-15-8-17-16(23-15)20-3-5-22-6-4-20/h7-8,14H,3-6,9-11H2,1-2H3
• InChIKey: QNUZOCVMEUCWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC Traditional name: 4-(5-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• Synonyms: 4-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.86800337
• LogD (pH = 7.4): 1.6955138
• Log P: 1.7284228
• Molar Refractivity: 103.0044 cm^3
• Polarizability: 34.604523 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.01
• LOG S: -0.61
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 4