methyl 9-(cyclopentyloxy)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 423920
• Molecular Formular: C26H29FN4O4
• Molecular Mass: 480.5312632
• Monoisotopic Mass: 480.21728365
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C26H29FN4O4/c1-34-26(33)24-21-10-11-30(16-18-15-28-29-25(18)17-6-8-19(27)9-7-17)12-13-31(21)23(32)14-22(24)35-20-4-2-3-5-20/h6-9,14-15,20H,2-5,10-13,16H2,1H3,(H,28,29)
• InChIKey: XXVPIGBUYFJRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(cyclopentyloxy)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(cyclopentyloxy)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(cyclopentyloxy)-3-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501378
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98324245
• LogD (pH = 7.4): 2.6612425
• Log P: 3.0801136
• Molar Refractivity: 132.0336 cm^3
• Polarizability: 50.575375 Å^3
• Polar Surface Area: 87.76 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: 3.8
• LOG S: -4.17
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 6