4-(4-chloro-1-methyl-1H-indazol-3-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 638757
• Molecular Formular: C18H16ClN3O2
• Molecular Mass: 341.79154
• Monoisotopic Mass: 341.09310445
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)C1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C18H16ClN3O2/c1-9-6-10-11(7-16(24)20-13(10)8-15(9)23)18-17-12(19)4-3-5-14(17)22(2)21-18/h3-6,8,11,23H,7H2,1-2H3,(H,20,24)
• InChIKey: CMEYSBXCSFBHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-1-methyl-1H-indazol-3-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(4-chloro-1-methylindazol-3-yl)-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(4-chloro-1-methyl-1H-indazol-3-yl)-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.534173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.32792
• LogD (pH = 7.4): 3.324805
• Log P: 3.3279638
• Molar Refractivity: 105.4896 cm^3
• Polarizability: 36.22841 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -4.26
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1