N-{[5-(2,3-dihydroxypropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase ID: 832267
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(O)CO
• Canonical SMILES: OCC(CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)O
• InChI: InChI=1S/C16H26N4O3/c21-11-15(22)10-19-5-2-6-20-14(9-19)7-13(18-20)8-17-16(23)12-3-1-4-12/h7,12,15,21-22H,1-6,8-11H2,(H,17,23)
• InChIKey: ZUVNEAYZXYOGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2,3-dihydroxypropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC Traditional name: N-{[5-(2,3-dihydroxypropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• Synonyms: N-{[5-(2,3-dihydroxypropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748362
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8241172
• LogD (pH = 7.4): -1.2253561
• Log P: -0.9190466
• Molar Refractivity: 97.928 cm^3
• Polarizability: 33.54704 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.7
• LOG S: -1.41
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 6