7-chloro-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 371773
• Molecular Formular: C24H25ClN4O
• Molecular Mass: 420.9345
• Monoisotopic Mass: 420.17168912
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CCc1ccccc1)CN(CCn1nccc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)CCc1ccccc1)Cl)CCn1cccn1
• InChI: InChI=1S/C24H25ClN4O/c1-27(14-15-28-12-5-11-26-28)18-21-16-20-8-9-22(25)17-23(20)29(24(21)30)13-10-19-6-3-2-4-7-19/h2-9,11-12,16-17H,10,13-15,18H2,1H3
• InChIKey: AWPYXJQKAJMOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-({methyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-1-(2-phenylethyl)quinolin-2-one
• Synonyms: 7-chloro-3-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(2-phenylethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5658901
• LogD (pH = 7.4): 3.3382642
• Log P: 4.131494
• Molar Refractivity: 133.4185 cm^3
• Polarizability: 46.505894 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.43
• LOG S: -4.72
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 8