1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 468388
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-17-7-10-22(14-17)19(25)18-11-16-13-21(8-4-9-23(16)20-18)12-15-5-2-1-3-6-15/h1-3,5-6,11,17,24H,4,7-10,12-14H2
• InChIKey: QWUNEEVDOWVFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: 1-{5-benzyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-3-ol
• Synonyms: 1-[(5-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8167303
• LogD (pH = 7.4): 0.6308095
• Log P: 0.81735426
• Molar Refractivity: 108.2493 cm^3
• Polarizability: 36.753212 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.57
• LOG S: -1.65
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3