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

• ChemBase ID: 340136
• Molecular Formular: C24H28N4O5S
• Molecular Mass: 484.56792
• Monoisotopic Mass: 484.17804102
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1sccc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C24H28N4O5S/c1-26-16-17(15-25-26)5-3-11-33-20-14-22(30)28-10-9-27(21(29)13-18-6-4-12-34-18)8-7-19(28)23(20)24(31)32-2/h4,6,12,14-16H,3,5,7-11,13H2,1-2H3
• InChIKey: QHUOIAYQPITPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-3-[2-(thiophen-2-yl)acetyl]-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-[2-(thiophen-2-yl)acetyl]-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-(2-thienylacetyl)-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): 1.3805321
• LogD (pH = 7.4): 1.3806541
• Log P: 1.3806556
• Molar Refractivity: 141.0948 cm^3
• Polarizability: 48.55524 Å^3
• Polar Surface Area: 93.97 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: 2.95
• LOG S: -5.04
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 8