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

• ChemBase ID: 630460
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(c2n(C(CN3Cc4c(CC3)cccc4)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC(n1ccnc1c1nn2c(c1)CNCC2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N6/c1-16(14-25-9-6-17-4-2-3-5-18(17)15-25)26-10-8-23-21(26)20-12-19-13-22-7-11-27(19)24-20/h2-5,8,10,12,16,22H,6-7,9,11,13-15H2,1H3
• InChIKey: DLTYECSXVSQWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]propyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4763937
• LogD (pH = 7.4): 1.0929382
• Log P: 2.4233387
• Molar Refractivity: 129.0591 cm^3
• Polarizability: 41.76211 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -1.65
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4