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

• ChemBase ID: 399995
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc2c(nsn2)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H19N5O2S/c23-17(24)5-3-13-9-14-11-21(6-1-7-22(14)18-13)10-12-2-4-15-16(8-12)20-25-19-15/h2,4,8-9H,1,3,5-7,10-11H2,(H,23,24)
• InChIKey: LNWDNZQVRAOTOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8646421
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.69839406
• LogD (pH = 7.4): -0.9530053
• Log P: -0.70388216
• Molar Refractivity: 106.8578 cm^3
• Polarizability: 37.16302 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.92
• LOG S: -4.66
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5