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

• ChemBase ID: 432302
• Molecular Formular: C25H30N4O5S
• Molecular Mass: 498.5945
• Monoisotopic Mass: 498.19369108
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1c(n(nc1C)C)C)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H30N4O5S/c1-16-19(17(2)27(3)26-16)5-6-22(30)28-9-7-20-24(25(32)33-4)21(13-23(31)29(20)11-10-28)34-14-18-8-12-35-15-18/h8,12-13,15H,5-7,9-11,14H2,1-4H3
• InChIKey: UTLZKSWAGUFDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-9-(thiophen-3-ylmethoxy)-3-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-9-(thiophen-3-ylmethoxy)-3-[3-(trimethylpyrazol-4-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-9-(3-thienylmethoxy)-3-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): 1.2879666
• LogD (pH = 7.4): 1.2904547
• Log P: 1.2904866
• Molar Refractivity: 146.2969 cm^3
• Polarizability: 50.302708 Å^3
• Polar Surface Area: 93.97 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: 1.82
• LOG S: -5.56
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7