methyl 2-(3-{3-[5-(dimethylcarbamoyl)furan-2-yl]phenyl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 410328
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n1(nc(cc1)c1cc(c2oc(C(=O)N(C)C)cc2)ccc1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(n1ccc(n1)c1cccc(c1)c1ccc(o1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H21N3O4/c1-13(20(25)26-4)23-11-10-16(21-23)14-6-5-7-15(12-14)17-8-9-18(27-17)19(24)22(2)3/h5-13H,1-4H3
• InChIKey: HYBNYOUCBBIOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{3-[5-(dimethylcarbamoyl)furan-2-yl]phenyl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 2-(3-{3-[5-(dimethylcarbamoyl)furan-2-yl]phenyl}pyrazol-1-yl)propanoate
• Synonyms: methyl 2-[3-(3-{5-[(dimethylamino)carbonyl]-2-furyl}phenyl)-1H-pyrazol-1-yl]propanoate

CALCULATED PROPERTIES

JChem

• Log P: 2.5522888
• Molar Refractivity: 111.3496 cm^3
• Polarizability: 40.550983 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5522053
• LogD (pH = 7.4): 2.5522876

供应商提供(Chembridge)

• Log P: 2.59
• LOG S: -4.09
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0