1-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase ID: 838923
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCC1OCCN(C1)CC(C)C
• Canonical SMILES: CC(CN1CCOC(C1)CCNC(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C17H27N5O2/c1-13(2)11-21-8-9-24-14(12-21)4-5-18-16(23)15-10-19-22-7-6-20(3)17(15)22/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3,(H,18,23)
• InChIKey: BCSOKBYSXAVCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC Traditional name: 1-methyl-N-{2-[4-(2-methylpropyl)morpholin-2-yl]ethyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• Synonyms: N-[2-(4-isobutylmorpholin-2-yl)ethyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.21
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.1874194
• LogD (pH = 7.4): 0.5811704
• Log P: 1.3238322
• Molar Refractivity: 103.9998 cm^3
• Polarizability: 35.509624 Å^3
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.256742
• H Acceptors: 4