3-[(2-chloro-6-fluorophenyl)methyl]-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 448556
• Molecular Formular: C22H24ClFN4O
• Molecular Mass: 414.9035632
• Monoisotopic Mass: 414.16226731
• SMILES: n1(c2c(cc(c1=O)Cc1c(Cl)cccc1F)CN(Cc1c(nn(c1)C)C)CC2)C
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCc2c(C1)cc(c(=O)n2C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C22H24ClFN4O/c1-14-17(11-26(2)25-14)13-28-8-7-21-16(12-28)9-15(22(29)27(21)3)10-18-19(23)5-4-6-20(18)24/h4-6,9,11H,7-8,10,12-13H2,1-3H3
• InChIKey: IEXPVTLUFZUTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2-chloro-6-fluorobenzyl)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8752827
• LogD (pH = 7.4): 2.4068663
• Log P: 2.6499472
• Molar Refractivity: 126.8742 cm^3
• Polarizability: 42.845463 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.54
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 4