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

• ChemBase ID: 401187
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1cc3c(c([nH]c3cc1)C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H22N4O3/c1-12-13(2)21-18-5-3-14(9-17(12)18)20(27)23-7-8-24-16(11-23)10-15(22-24)4-6-19(25)26/h3,5,9-10,21H,4,6-8,11H2,1-2H3,(H,25,26)
• InChIKey: LMTGHFQQDVHNGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -2.25

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.8096135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24245252
• LogD (pH = 7.4): -1.3201084
• Log P: 1.9400252
• Molar Refractivity: 113.1165 cm^3
• Polarizability: 39.12046 Å^3
• Polar Surface Area: 91.22 Å^2