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

• ChemBase ID: 767970
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)sc2c(c1)cccc2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O3S/c23-18(24)7-6-14-11-15-12-21(8-3-9-22(15)20-14)19(25)17-10-13-4-1-2-5-16(13)26-17/h1-2,4-5,10-11H,3,6-9,12H2,(H,23,24)
• InChIKey: ZTJOSLXWBNVCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8201299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5094688
• LogD (pH = 7.4): -1.0584517
• Log P: 2.1967044
• Molar Refractivity: 109.8287 cm^3
• Polarizability: 38.429058 Å^3
• Polar Surface Area: 75.43 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: 2.07
• LOG S: -3.66
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4