1-methyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)pyridin-2-yl]piperazine

• ChemBase ID: 612022
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: c1(c2n(c3c(N4CCN(CC4)C)nccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CN1CCN(CC1)c1ncccc1n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H24N8/c1-24-9-11-25(12-10-24)19-17(3-2-4-21-19)26-7-6-22-18(26)16-13-15-14-20-5-8-27(15)23-16/h2-4,6-7,13,20H,5,8-12,14H2,1H3
• InChIKey: OKBKOPLJXISIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-methyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)pyridin-2-yl]piperazine
• Synonyms: 2-{1-[2-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3353856
• LogD (pH = 7.4): 0.2652449
• Log P: 1.2136645
• Molar Refractivity: 137.4312 cm^3
• Polarizability: 40.991886 Å^3
• Polar Surface Area: 67.04 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: -0.02
• LOG S: -2.14
• Polar Surface Area: 67.04 Å^2
• Rotatable Bonds: 3