5-[(3E)-pent-3-enoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 343031
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c1(nn2c(c1)CN(C(=O)C/C=C/C)CCC2)C(=O)O
• Canonical SMILES: C/C=C/CC(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C13H17N3O3/c1-2-3-5-12(17)15-6-4-7-16-10(9-15)8-11(14-16)13(18)19/h2-3,8H,4-7,9H2,1H3,(H,18,19)/b3-2+
• InChIKey: GPMIXHXEQMDHNZ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1651952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.661625
• LogD (pH = 7.4): -2.8024755
• Log P: 0.64901763
• Molar Refractivity: 82.3789 cm^3
• Polarizability: 26.342161 Å^3
• Polar Surface Area: 75.43 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: 0.11
• LOG S: -2.53
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3