2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylacetamide

• ChemBase ID: 328139
• Molecular Formular: C23H27ClN4O3
• Molecular Mass: 442.93848
• Monoisotopic Mass: 442.17716842
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C23H27ClN4O3/c1-27(14-19-15-8-4-3-5-11-18(15)25-26-19)20(29)12-23(13-21(30)28(2)22(23)31)16-9-6-7-10-17(16)24/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H,25,26)
• InChIKey: PKAZAZISHQYFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylacetamide
• IUPAC Traditional name: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylacetamide
• Synonyms: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6027236
• LogD (pH = 7.4): 2.6028342
• Log P: 2.6028357
• Molar Refractivity: 118.9279 cm^3
• Polarizability: 45.29638 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.58
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5