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

• ChemBase ID: 777503
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: n1n2c(cc1CN1CC(Cn3cncc3)CCC1)CNCC2
• Canonical SMILES: C1CN(CC(C1)Cn1cncc1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H24N6/c1-2-14(11-21-6-3-18-13-21)10-20(5-1)12-15-8-16-9-17-4-7-22(16)19-15/h3,6,8,13-14,17H,1-2,4-5,7,9-12H2
• InChIKey: GWAMRIZJUQBSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• Synonyms: 2-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.003471
• LogD (pH = 7.4): -0.6781559
• Log P: 0.14804554
• Molar Refractivity: 98.2301 cm^3
• Polarizability: 33.38796 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: -0.86
• LOG S: -0.96
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4