N-{1-[2-(2-benzyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 646761
• Molecular Formular: C24H23N5O5
• Molecular Mass: 461.46992
• Monoisotopic Mass: 461.16991886
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2cc3c(OCO3)cc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23N5O5/c30-22(29-9-8-25-24(32)19(29)10-16-4-2-1-3-5-16)14-28-13-18(12-26-28)27-23(31)17-6-7-20-21(11-17)34-15-33-20/h1-7,11-13,19H,8-10,14-15H2,(H,25,32)(H,27,31)
• InChIKey: NKRVKOUFCQFZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(2-benzyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{1-[2-(2-benzyl-3-oxopiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{1-[2-(2-benzyl-3-oxo-1-piperazinyl)-2-oxoethyl]-1H-pyrazol-4-yl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.349626
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1828824
• LogD (pH = 7.4): 1.1828988
• Log P: 1.1828994
• Molar Refractivity: 133.9094 cm^3
• Polarizability: 46.44647 Å^3
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.33
• LOG S: -3.52
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 6