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

• ChemBase ID: 352805
• Molecular Formular: C16H18ClN3O3
• Molecular Mass: 335.78542
• Monoisotopic Mass: 335.10366913
• SMILES: c1(nn2c(c1)CN(Cc1c(ccc(c1)Cl)O)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C16H18ClN3O3/c1-23-16(22)14-8-13-10-19(5-2-6-20(13)18-14)9-11-7-12(17)3-4-15(11)21/h3-4,7-8,21H,2,5-6,9-10H2,1H3
• InChIKey: RVRJQQKGTUZGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.8702747
• LogD (pH = 7.4): 2.1328492
• Log P: 2.081096
• Molar Refractivity: 99.3296 cm^3
• Polarizability: 33.597588 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.230724
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.71
• LOG S: -2.38
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5