1-methyl-N-[(4-phenylmorpholin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 716903
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1CN(c2ccccc2)CCO1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1OCCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-7-15-12-18(22(2)21-15)19(24)20-13-17-14-23(10-11-25-17)16-8-5-4-6-9-16/h4-6,8-9,12,17H,3,7,10-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: BFORGIYTKRIHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(4-phenylmorpholin-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(4-phenylmorpholin-2-yl)methyl]-5-propylpyrazole-3-carboxamide
• Synonyms: 1-methyl-N-[(4-phenyl-2-morpholinyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4227967
• LogD (pH = 7.4): 2.4229276
• Log P: 2.4229293
• Molar Refractivity: 109.8957 cm^3
• Polarizability: 37.092346 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -2.86
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6