3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propanamide

• ChemBase ID: 367937
• Molecular Formular: C27H30FN5O2
• Molecular Mass: 475.5578032
• Monoisotopic Mass: 475.23835345
• SMILES: N1(C(=O)/C(=C/c2ccccc2)/F)Cc2c(c(CNC(=O)CCc3c([nH]nc3C)C)c(nc2)C)CC1
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCc1c(C)ncc2c1CCN(C2)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C27H30FN5O2/c1-17-24(15-30-26(34)10-9-22-18(2)31-32-19(22)3)23-11-12-33(16-21(23)14-29-17)27(35)25(28)13-20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,30,34)(H,31,32)/b25-13-
• InChIKey: VDRCAVVVFRLQIG-MXAYSNPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propanamide
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({7-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.066566
• LogD (pH = 7.4): 2.2380872
• Log P: 2.2408037
• Molar Refractivity: 135.9039 cm^3
• Polarizability: 50.337387 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -6.51
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7