5-(1-benzylpiperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 664346
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nn2c(c1)CN(C1CCN(CC1)Cc1ccccc1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-20(26)19-13-18-15-23(9-4-10-24(18)21-19)17-7-11-22(12-8-17)14-16-5-2-1-3-6-16/h1-3,5-6,13,17H,4,7-12,14-15H2,(H,25,26)
• InChIKey: QPJUJTRYMLTQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzylpiperidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-(1-benzylpiperidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-(1-benzylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1113713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3474734
• LogD (pH = 7.4): -0.8046986
• Log P: -0.8104772
• Molar Refractivity: 113.2259 cm^3
• Polarizability: 38.994003 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -1.71
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4