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

• ChemBase ID: 373465
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)scc2c1CCCC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C18H21N3O3S/c22-16(23)6-5-13-9-14-10-20(7-8-21(14)19-13)18(24)17-15-4-2-1-3-12(15)11-25-17/h9,11H,1-8,10H2,(H,22,23)
• InChIKey: HDFIGGVUFCMDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7507489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73834455
• LogD (pH = 7.4): -0.79320914
• Log P: 2.493416
• Molar Refractivity: 106.2112 cm^3
• Polarizability: 35.61232 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: 1.6
• LOG S: -3.19
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4