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

• ChemBase ID: 528003
• Molecular Formular: C30H30FN5O
• Molecular Mass: 495.5905032
• Monoisotopic Mass: 495.24343883
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1cn(c2c1cccc2)C)c1cc(F)ccc1)CCn1nc(cc1)C
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCn1ccc(n1)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C30H30FN5O/c1-21-10-13-35(32-21)14-15-36-28-11-12-34(20-24-18-33(2)29-9-4-3-8-26(24)29)19-23(28)17-27(30(36)37)22-6-5-7-25(31)16-22/h3-10,13,16-18H,11-12,14-15,19-20H2,1-2H3
• InChIKey: NRYILFXAUQBDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-6-[(1-methyl-1H-indol-3-yl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-6-[(1-methylindol-3-yl)methyl]-1-[2-(3-methylpyrazol-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(3-fluorophenyl)-6-[(1-methyl-1H-indol-3-yl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2960765
• LogD (pH = 7.4): 3.069497
• Log P: 3.864226
• Molar Refractivity: 157.5406 cm^3
• Polarizability: 55.824257 Å^3
• Polar Surface Area: 46.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.96
• LOG S: -7.01
• Polar Surface Area: 47.99 Å^2
• Rotatable Bonds: 6