N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 595693
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H21N3O4/c1-13(14-7-8-19-20(11-14)28-10-4-9-27-19)22-21(26)17-12-16(23-24-17)15-5-2-3-6-18(15)25/h2-3,5-8,11-13,25H,4,9-10H2,1H3,(H,22,26)(H,23,24)
• InChIKey: VVTGXERHDUGZFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.92
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3
• Log P: 1.79

JChem

• Molar Refractivity: 105.1973 cm^3
• Polarizability: 40.95471 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.813112
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7151802
• LogD (pH = 7.4): 2.6990998
• Log P: 2.715398