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

• ChemBase ID: 642032
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H23N3O3S/c1-12-2-4-16-13(8-12)9-17(26-16)19(25)21-6-7-22-15(11-21)10-14(20-22)3-5-18(23)24/h9-10,12H,2-8,11H2,1H3,(H,23,24)
• InChIKey: AKNPHVKPPATWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7472913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1544229
• LogD (pH = 7.4): -0.3752453
• Log P: 2.9128747
• Molar Refractivity: 110.6979 cm^3
• Polarizability: 37.445866 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: 2.09
• LOG S: -3.71
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4