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

• ChemBase ID: 430362
• Molecular Formular: C27H33N5O4
• Molecular Mass: 491.58202
• Monoisotopic Mass: 491.25325456
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cn(nc1)Cc1ccccc1)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C27H33N5O4/c1-19(2)9-11-28-26(34)25-22-10-12-30(13-14-32(22)24(33)15-23(25)36-3)27(35)21-16-29-31(18-21)17-20-7-5-4-6-8-20/h4-8,15-16,18-19H,9-14,17H2,1-3H3,(H,28,34)
• InChIKey: BCBKCUZZCFZBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-pyrazole-4-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(1-benzylpyrazole-4-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[(1-benzyl-1H-pyrazol-4-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: 15.03544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4027904
• LogD (pH = 7.4): 1.4028031
• Log P: 1.4028033
• Molar Refractivity: 151.1695 cm^3
• Polarizability: 51.985184 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.45
• LOG S: -6.08
• Polar Surface Area: 98.46 Å^2
• Rotatable Bonds: 6