5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 843692
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1
• InChI: InChI=1S/C15H17N3O2/c19-15(20)14-9-13-11-17(7-4-8-18(13)16-14)10-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,10-11H2,(H,19,20)
• InChIKey: AIERBRBAJXZIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1273427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80724114
• LogD (pH = 7.4): -0.99061316
• Log P: -0.8082922
• Molar Refractivity: 87.7748 cm^3
• Polarizability: 28.991705 Å^3
• Polar Surface Area: 58.36 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: 1.02
• LOG S: -2.05
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3