methyl 3-(1H-indazole-3-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 623571
• Molecular Formular: C25H23N5O5
• Molecular Mass: 473.48062
• Monoisotopic Mass: 473.16991886
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1n[nH]c3c1cccc3)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C25H23N5O5/c1-34-25(33)22-19-9-11-29(24(32)23-17-7-2-3-8-18(17)27-28-23)12-13-30(19)21(31)14-20(22)35-15-16-6-4-5-10-26-16/h2-8,10,14H,9,11-13,15H2,1H3,(H,27,28)
• InChIKey: VACXWIXRXYUEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-indazole-3-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(1H-indazole-3-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(1H-indazol-3-ylcarbonyl)-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.197063
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8913477
• LogD (pH = 7.4): 0.8984551
• Log P: 0.89923066
• Molar Refractivity: 128.8581 cm^3
• Polarizability: 49.025364 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.39
• LOG S: -4.91
• Polar Surface Area: 119.41 Å^2
• Rotatable Bonds: 5