5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 455121
• Molecular Formular: C26H28N6O4
• Molecular Mass: 488.53832
• Monoisotopic Mass: 488.21720341
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)c1occc1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1c1ccco1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C26H28N6O4/c1-34-22-7-3-2-6-19(22)21-9-11-28-26(30-21)32-24(23-8-4-15-36-23)20(18-29-32)25(33)27-10-5-12-31-13-16-35-17-14-31/h2-4,6-9,11,15,18H,5,10,12-14,16-17H2,1H3,(H,27,33)
• InChIKey: JNDGTPKGDLEBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-(furan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• Synonyms: 5-(2-furyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399983
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8410755
• LogD (pH = 7.4): 2.1330948
• Log P: 2.2516377
• Molar Refractivity: 135.5961 cm^3
• Polarizability: 53.470356 Å^3
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 2.74
• LOG S: -4.56
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 8