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

• ChemBase ID: 673623
• Molecular Formular: C24H28N4O5S
• Molecular Mass: 484.56792
• Monoisotopic Mass: 484.17804102
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cscc1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)Cc1cscc1
• InChI: InChI=1S/C24H28N4O5S/c1-26-15-18(14-25-26)4-3-10-33-20-13-22(30)28-9-8-27(21(29)12-17-6-11-34-16-17)7-5-19(28)23(20)24(31)32-2/h6,11,13-16H,3-5,7-10,12H2,1-2H3
• InChIKey: PPXUSAKGXFLZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-3-[2-(thiophen-3-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-3-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-(3-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): 1.2480927
• LogD (pH = 7.4): 1.2482147
• Log P: 1.2482163
• Molar Refractivity: 141.3107 cm^3
• Polarizability: 48.553177 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: -5.02
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 8