3-{5-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 828664
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C18H19N5O3S/c1-21-15(16-3-2-8-27-16)10-14(20-21)18(26)22-6-7-23-13(11-22)9-12(19-23)4-5-17(24)25/h2-3,8-10H,4-7,11H2,1H3,(H,24,25)
• InChIKey: YFHQDLJLNFBUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.71486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50386274
• LogD (pH = 7.4): -2.0154698
• Log P: 1.2863654
• Molar Refractivity: 122.2741 cm^3
• Polarizability: 38.631386 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.92
• LOG S: -2.53
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5