N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 840375
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26N4O4/c30-24(28-11-4-7-19(10-12-28)18-5-2-1-3-6-18)16-29-15-21(14-26-29)27-25(31)20-8-9-22-23(13-20)33-17-32-22/h1-3,5-6,8-9,13-15,19H,4,7,10-12,16-17H2,(H,27,31)
• InChIKey: KLZSYBGVKVFLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[2-oxo-2-(4-phenyl-1-azepanyl)ethyl]-1H-pyrazol-4-yl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.53136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.950358
• LogD (pH = 7.4): 2.9503744
• Log P: 2.9503748
• Molar Refractivity: 135.3486 cm^3
• Polarizability: 47.02883 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.23
• LOG S: -5.09
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5