methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-3-(4,4,4-trifluorobutyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 499359
• Molecular Formular: C22H29F3N4O4
• Molecular Mass: 470.4852696
• Monoisotopic Mass: 470.21409009
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCCC(F)(F)F)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)CCCC(F)(F)F
• InChI: InChI=1S/C22H29F3N4O4/c1-27-15-16(14-26-27)5-3-12-33-18-13-19(30)29-11-10-28(8-4-7-22(23,24)25)9-6-17(29)20(18)21(31)32-2/h13-15H,3-12H2,1-2H3
• InChIKey: BIGUCRJBHLRGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-3-(4,4,4-trifluorobutyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-3-(4,4,4-trifluorobutyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-3-(4,4,4-trifluorobutyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.27451172
• LogD (pH = 7.4): 1.7297114
• Log P: 1.9206008
• Molar Refractivity: 129.8687 cm^3
• Polarizability: 43.58685 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.7
• LOG S: -4.39
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 9