methyl 5-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 623114
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nc2c(n1CC)cccc2)CN1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-3-23-17-8-5-4-7-15(17)20-18(23)13-22-9-6-10-24-14(12-22)11-16(21-24)19(25)26-2/h4-5,7-8,11H,3,6,9-10,12-13H2,1-2H3
• InChIKey: DXOBIEAREQVCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9805882
• LogD (pH = 7.4): 1.9559565
• Log P: 2.0046477
• Molar Refractivity: 110.4267 cm^3
• Polarizability: 39.0015 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -2.81
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5