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

• ChemBase ID: 784870
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(C(=O)C2CN(Cc3nn4c(c3)CNCC4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H24N6O/c1-21-7-5-19-17(21)16(24)13-3-2-6-22(11-13)12-14-9-15-10-18-4-8-23(15)20-14/h5,7,9,13,18H,2-4,6,8,10-12H2,1H3
• InChIKey: JHUYPUWXTLHYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8683152
• LogD (pH = 7.4): -0.2269069
• Log P: 0.19680762
• Molar Refractivity: 103.5121 cm^3
• Polarizability: 35.300865 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.12
• LOG S: -0.94
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4