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

• ChemBase ID: 779721
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(OCCO3)cc1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H19N3O4/c21-17(22)14-9-13-11-19(4-1-5-20(13)18-14)10-12-2-3-15-16(8-12)24-7-6-23-15/h2-3,8-9H,1,4-7,10-11H2,(H,21,22)
• InChIKey: KHMSBHGPLJDCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1357656
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.289939
• LogD (pH = 7.4): -1.5522592
• Log P: -1.2895391
• Molar Refractivity: 98.7322 cm^3
• Polarizability: 33.343044 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.12
• LOG S: -3.42
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3