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

• ChemBase ID: 380218
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C18H19N3O2S/c22-18(23)6-5-14-10-15-11-20(7-8-21(15)19-14)12-16-9-13-3-1-2-4-17(13)24-16/h1-4,9-10H,5-8,11-12H2,(H,22,23)
• InChIKey: LKWITLVHDAWEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-benzothiophen-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(1-benzothiophen-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(1-benzothien-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6854022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1816044
• LogD (pH = 7.4): -0.34444115
• Log P: 0.18285833
• Molar Refractivity: 104.6342 cm^3
• Polarizability: 37.004486 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -6.31
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5