methyl 3-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 416632
• Molecular Formular: C27H30N4O5
• Molecular Mass: 490.5509
• Monoisotopic Mass: 490.22162008
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(n[nH]1)C1CC1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C27H30N4O5/c1-35-27(34)25-22-11-12-30(26(33)21-16-20(28-29-21)19-9-10-19)13-14-31(22)24(32)17-23(25)36-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,16-17,19H,5,8-15H2,1H3,(H,28,29)
• InChIKey: LEXQAVXNLVFNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6860285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1949832
• LogD (pH = 7.4): 2.1929123
• Log P: 2.1951003
• Molar Refractivity: 136.8057 cm^3
• Polarizability: 50.76 Å^3
• Polar Surface Area: 104.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -7.08
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 8