methyl 5-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 321451
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(nn2c(c1)CN(C(=O)C(c1ccc(cc1)OC)O)CCC2)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCCn2c(C1)cc(n2)C(=O)OC)O
• InChI: InChI=1S/C18H21N3O5/c1-25-14-6-4-12(5-7-14)16(22)17(23)20-8-3-9-21-13(11-20)10-15(19-21)18(24)26-2/h4-7,10,16,22H,3,8-9,11H2,1-2H3
• InChIKey: RGQHAKDNYHMVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[hydroxy(4-methoxyphenyl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.456347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.52867
• LogD (pH = 7.4): 0.5286665
• Log P: 0.52867025
• Molar Refractivity: 104.7258 cm^3
• Polarizability: 35.8954 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -3.48
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5