2-methyl-3-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]phenol

• ChemBase ID: 853007
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(O)ccc1)C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H25N5O3/c1-14-16(4-3-5-18(14)26)19(27)24-10-11-25-15(13-24)12-17(21-25)20(28)23-8-6-22(2)7-9-23/h3-5,12,26H,6-11,13H2,1-2H3
• InChIKey: PHRDVBQQSPBVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]phenol
• IUPAC Traditional name: 2-methyl-3-[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]phenol
• Synonyms: 2-methyl-3-{[2-[(4-methylpiperazin-1-yl)carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.276997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26414257
• LogD (pH = 7.4): 0.8362718
• Log P: 0.912866
• Molar Refractivity: 117.9263 cm^3
• Polarizability: 39.611595 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -2.4
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 2