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

• ChemBase ID: 515585
• Molecular Formular: C15H23N3O2S2
• Molecular Mass: 341.49202
• Monoisotopic Mass: 341.12316899
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C1CSCCSC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C1CSCCSC1
• InChI: InChI=1S/C15H23N3O2S2/c19-15(20)3-2-12-8-13-9-17(4-1-5-18(13)16-12)14-10-21-6-7-22-11-14/h8,14H,1-7,9-11H2,(H,19,20)
• InChIKey: OMOFZVGNIJQGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7553885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6464194
• LogD (pH = 7.4): -1.8162417
• Log P: -1.6484659
• Molar Refractivity: 104.1222 cm^3
• Polarizability: 35.872765 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -4.52
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4