methyl 3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 342351
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n[nH]c1)c1ccc(cc1)OC)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OC(C)C
• InChI: InChI=1S/C25H30N4O5/c1-16(2)34-21-13-22(30)29-12-11-28(10-9-20(29)23(21)25(31)33-4)15-18-14-26-27-24(18)17-5-7-19(32-3)8-6-17/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,27)
• InChIKey: DLGIWHVPLYLWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-isopropoxy-3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-isopropoxy-3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527588
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.051906362
• LogD (pH = 7.4): 1.7465458
• Log P: 2.1984217
• Molar Refractivity: 131.0346 cm^3
• Polarizability: 50.472755 Å^3
• Polar Surface Area: 96.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.01
• LOG S: -3.17
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 5