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

• ChemBase ID: 584487
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(nn2c(c1)CN(C(=O)COc1cc(c(cc1)C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H23N3O4/c1-13-5-6-16(9-14(13)2)26-12-18(23)21-7-4-8-22-15(11-21)10-17(20-22)19(24)25-3/h5-6,9-10H,4,7-8,11-12H2,1-3H3
• InChIKey: XLXRVWHIWDLGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.530046
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1109064
• LogD (pH = 7.4): 2.1109066
• Log P: 2.1109066
• Molar Refractivity: 108.247 cm^3
• Polarizability: 36.93024 Å^3
• Polar Surface Area: 73.66 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: 2.16
• LOG S: -3.65
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5