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

• ChemBase ID: 365697
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1)C)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C26H32N4O4/c1-19-21(17-27-28(19)2)18-29-12-11-22-25(26(32)33-3)23(16-24(31)30(22)14-13-29)34-15-7-10-20-8-5-4-6-9-20/h4-6,8-9,16-17H,7,10-15,18H2,1-3H3
• InChIKey: JENNQLNOGNUTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(1,5-dimethylpyrazol-4-yl)methyl]-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-(3-phenylpropoxy)-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): 0.5255724
• LogD (pH = 7.4): 2.0737045
• Log P: 2.3305745
• Molar Refractivity: 144.9741 cm^3
• Polarizability: 50.05756 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.05
• LOG S: -4.59
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 8