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

• ChemBase ID: 769904
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(nn2c(c1)CN(C(Cc1ccc(cc1)O)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(Cc1ccc(cc1)O)C
• InChI: InChI=1S/C18H23N3O3/c1-13(10-14-4-6-16(22)7-5-14)20-8-3-9-21-15(12-20)11-17(19-21)18(23)24-2/h4-7,11,13,22H,3,8-10,12H2,1-2H3
• InChIKey: QUZPSLFLVCQACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[1-(4-hydroxyphenyl)propan-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[1-(4-hydroxyphenyl)propan-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[2-(4-hydroxyphenyl)-1-methylethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.241237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20074606
• LogD (pH = 7.4): 1.9280387
• Log P: 2.46641
• Molar Refractivity: 103.6986 cm^3
• Polarizability: 35.30285 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -2.05
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5