N-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 513943
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(nn2c(c1)CN(Cc1c(OC)cccc1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1OC
• InChI: InChI=1S/C18H24N4O3/c1-25-17-6-3-2-5-14(17)12-21-8-4-9-22-15(13-21)11-16(20-22)18(24)19-7-10-23/h2-3,5-6,11,23H,4,7-10,12-13H2,1H3,(H,19,24)
• InChIKey: FNDXMBLGANKKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-(2-methoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65308225
• LogD (pH = 7.4): 0.4225263
• Log P: 0.4878051
• Molar Refractivity: 107.2492 cm^3
• Polarizability: 36.33024 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -2.31
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6