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

• ChemBase ID: 394345
• Molecular Formular: C23H28N4O4S
• Molecular Mass: 456.55782
• Monoisotopic Mass: 456.1831264
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(nn(c1)C)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C23H28N4O4S/c1-16-18(13-25(2)24-16)14-26-7-4-19-22(23(29)30-3)20(12-21(28)27(19)9-8-26)31-10-5-17-6-11-32-15-17/h6,11-13,15H,4-5,7-10,14H2,1-3H3
• InChIKey: CPORFBAEKYJLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-[2-(3-thienyl)ethoxy]-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): -0.17776795
• LogD (pH = 7.4): 1.3545758
• Log P: 1.5982567
• Molar Refractivity: 136.9207 cm^3
• Polarizability: 46.89929 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.55
• LOG S: -4.02
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 7