methyl 5-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 367069
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C19H20N4O4/c1-11-17(14-9-13(24)4-5-16(14)21(11)2)18(25)22-6-7-23-12(10-22)8-15(20-23)19(26)27-3/h4-5,8-9,24H,6-7,10H2,1-3H3
• InChIKey: QHOSSSLOCILMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(5-hydroxy-1,2-dimethyl-1H-indole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-(5-hydroxy-1,2-dimethylindole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(5-hydroxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5797654
• LogD (pH = 7.4): 1.5763913
• Log P: 1.579809
• Molar Refractivity: 111.1214 cm^3
• Polarizability: 38.14764 Å^3
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -3.29
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 3