N-(1-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase ID: 570398
• Molecular Formular: C22H22N4O5
• Molecular Mass: 422.43388
• Monoisotopic Mass: 422.15901982
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1ccc2c(c1)OCO2)CCOc1ccccc1
• InChI: InChI=1S/C22H22N4O5/c27-21(8-9-29-18-4-2-1-3-5-18)25-17-12-24-26(13-17)14-22(28)23-11-16-6-7-19-20(10-16)31-15-30-19/h1-7,10,12-13H,8-9,11,14-15H2,(H,23,28)(H,25,27)
• InChIKey: WDSUGUQHHSOMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC Traditional name: N-(1-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)-3-phenoxypropanamide
• Synonyms: N-(1-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.770551
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6351385
• LogD (pH = 7.4): 1.6351382
• Log P: 1.6351559
• Molar Refractivity: 123.6689 cm^3
• Polarizability: 42.964527 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.15
• LOG S: -4.23
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 9