3-{5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 500374
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C14H21N3O2/c1-2-3-7-16-8-4-9-17-13(11-16)10-12(15-17)5-6-14(18)19/h2-3,10H,4-9,11H2,1H3,(H,18,19)/b3-2+
• InChIKey: JGXKLFZFLDCLHS-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(2E)-but-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[(2E)-2-buten-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9132292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4961902
• LogD (pH = 7.4): -1.5728052
• Log P: -1.4925723
• Molar Refractivity: 86.599 cm^3
• Polarizability: 28.380997 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -4.05
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5