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

• ChemBase ID: 338087
• Molecular Formular: C25H31N5O4
• Molecular Mass: 465.54474
• Monoisotopic Mass: 465.2376045
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1C)CC)C)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C25H31N5O4/c1-5-30-18(3)20(17(2)27-30)15-28-11-8-21-24(25(32)33-4)22(14-23(31)29(21)13-12-28)34-16-19-6-9-26-10-7-19/h6-7,9-10,14H,5,8,11-13,15-16H2,1-4H3
• InChIKey: OPUSJNAPQLIJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-(4-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2121323
• LogD (pH = 7.4): 0.5215236
• Log P: 0.8678504
• Molar Refractivity: 142.8013 cm^3
• Polarizability: 49.16388 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.59
• LOG S: -3.48
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 6