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

• ChemBase ID: 651744
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CCC(SC)C
• Canonical SMILES: CSC(CCN1CCCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C15H25N3O2S/c1-12(21-2)6-9-17-7-3-8-18-14(11-17)10-13(16-18)4-5-15(19)20/h10,12H,3-9,11H2,1-2H3,(H,19,20)
• InChIKey: IWZWHBSGCBGWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8688586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3035783
• LogD (pH = 7.4): -1.3352586
• Log P: -1.2990568
• Molar Refractivity: 98.0681 cm^3
• Polarizability: 33.52788 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -4.58
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7