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

• ChemBase ID: 327250
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1cc3c(OCO3)cc1)CCC2)C(=O)O
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c22-17(5-3-12-2-4-15-16(8-12)26-11-25-15)20-6-1-7-21-13(10-20)9-14(19-21)18(23)24/h2,4,8-9H,1,3,5-7,10-11H2,(H,23,24)
• InChIKey: AZUBORPGIOVJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.997387 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1646314
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9872321
• LogD (pH = 7.4): -2.1280851
• Log P: 1.3234081
• Molar Refractivity: 102.5232 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 0.47
• LOG S: -2.21