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

• ChemBase ID: 357742
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)CCSC)C2
• Canonical SMILES: CSCCC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C14H21N3O3S/c1-21-8-5-13(18)16-6-2-7-17-12(10-16)9-11(15-17)3-4-14(19)20/h9H,2-8,10H2,1H3,(H,19,20)
• InChIKey: DCZGWHBHVLWXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1769866
• LogD (pH = 7.4): -2.801343
• Log P: 0.3922091
• Molar Refractivity: 93.1152 cm^3
• Polarizability: 31.496859 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -2.9
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6