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

• ChemBase ID: 366215
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCC1CN(c2ccccc2)CCO1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-7-8-19(27-14)17-11-18(23-22-17)20(25)21-12-16-13-24(9-10-26-16)15-5-3-2-4-6-15/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: XUAVFQAXQGAYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.694137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.31535
• LogD (pH = 7.4): 2.2946808
• Log P: 2.3156624
• Molar Refractivity: 103.1651 cm^3
• Polarizability: 39.475475 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -3.02
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 5