9-methoxy-3-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 452120
• Molecular Formular: C24H35N5O4
• Molecular Mass: 457.5658
• Monoisotopic Mass: 457.26890463
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C24H35N5O4/c1-15(2)7-9-25-23(31)22-18-8-10-28(11-12-29(18)21(30)14-20(22)33-6)24(32)19-13-17(16(3)4)26-27(19)5/h13-16H,7-12H2,1-6H3,(H,25,31)
• InChIKey: OKDZMJFMSZJSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(5-isopropyl-2-methylpyrazole-3-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97314847
• LogD (pH = 7.4): 0.9732226
• Log P: 0.97322357
• Molar Refractivity: 140.2273 cm^3
• Polarizability: 47.860355 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -5.99
• Polar Surface Area: 98.46 Å^2
• Rotatable Bonds: 4