N-methyl-2-(morpholin-4-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase ID: 701367
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)C(N1CCOCC1)CC
• Canonical SMILES: CCC(C(=O)N(Cc1ccc(cc1)n1cccn1)C)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c1-3-18(22-11-13-25-14-12-22)19(24)21(2)15-16-5-7-17(8-6-16)23-10-4-9-20-23/h4-10,18H,3,11-15H2,1-2H3
• InChIKey: NTCULAPRXFJPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(morpholin-4-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC Traditional name: N-methyl-2-(morpholin-4-yl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}butanamide
• Synonyms: N-methyl-2-(4-morpholinyl)-N-[4-(1H-pyrazol-1-yl)benzyl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0929135
• LogD (pH = 7.4): 1.9552927
• Log P: 1.9916401
• Molar Refractivity: 98.755 cm^3
• Polarizability: 38.51516 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -2.95
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6