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

• ChemBase ID: 314363
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CC1CCN(CC1)CCCC
• Canonical SMILES: CCCCN1CCC(CC1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H30N6/c1-2-3-8-23-9-4-16(5-10-23)15-24-11-7-21-19(24)18-13-17-14-20-6-12-25(17)22-18/h7,11,13,16,20H,2-6,8-10,12,14-15H2,1H3
• InChIKey: VZNVUERWOYMCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7975101
• LogD (pH = 7.4): -1.105336
• Log P: 2.0350635
• Molar Refractivity: 122.8417 cm^3
• Polarizability: 39.60712 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -1.42
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 6