5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 830623
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(nn2c(c1)CN(CC(Cc1cc3c(OCO3)cc1)C)CCC2)C(=O)O
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-13(7-14-3-4-17-18(8-14)26-12-25-17)10-21-5-2-6-22-15(11-21)9-16(20-22)19(23)24/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,23,24)
• InChIKey: XUHITPKPTCKNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1326437
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.09021697
• LogD (pH = 7.4): -0.15734036
• Log P: -0.09127213
• Molar Refractivity: 107.3693 cm^3
• Polarizability: 36.936047 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.13
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5