3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

• ChemBase ID: 445753
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(nccc1)CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C21H21N3O3/c25-21(22-10-12-24-11-4-9-23-24)14-18(16-5-2-1-3-6-16)17-7-8-19-20(13-17)27-15-26-19/h1-9,11,13,18H,10,12,14-15H2,(H,22,25)
• InChIKey: RGXURLARBQOZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(pyrazol-1-yl)ethyl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.214187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.745801
• LogD (pH = 7.4): 2.745932
• Log P: 2.7459338
• Molar Refractivity: 112.0884 cm^3
• Polarizability: 39.200478 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.61
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7