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

• ChemBase ID: 386002
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c1(nn2c(c1)CN(CC1CC=CCC1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)CC1CCC=CC1
• InChI: InChI=1S/C15H21N3O2/c19-15(20)14-9-13-11-17(7-4-8-18(13)16-14)10-12-5-2-1-3-6-12/h1-2,9,12H,3-8,10-11H2,(H,19,20)
• InChIKey: ZZDVGDCDJBYNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.127708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7842596
• LogD (pH = 7.4): -0.83438706
• Log P: -0.78476
• Molar Refractivity: 90.0238 cm^3
• Polarizability: 29.484327 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: 0.33
• LOG S: -1.49
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3