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

• ChemBase ID: 320330
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nn2c(c1)CN(CCc1ccccc1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-12-8-19-18(24)17-13-16-14-21(9-4-10-22(16)20-17)11-7-15-5-2-1-3-6-15/h1-3,5-6,13,23H,4,7-12,14H2,(H,19,24)
• InChIKey: QBOVRGFYAJBLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4514527
• LogD (pH = 7.4): 0.30120277
• Log P: 0.9341376
• Molar Refractivity: 105.541 cm^3
• Polarizability: 35.565426 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.54
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6