methyl 5-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 426931
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C18H18N6O3/c1-27-18(26)15-10-14-12-22(8-5-9-23(14)20-15)17(25)16-11-19-21-24(16)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3
• InChIKey: IWKXDDWGTSEEBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(3-phenyl-1,2,3-triazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.046278
• LogD (pH = 7.4): 1.0462784
• Log P: 1.0462784
• Molar Refractivity: 109.4692 cm^3
• Polarizability: 36.887627 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.47
• LOG S: -3.13
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 4