2-butyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,5-dihydro-1H-pyrrole

• ChemBase ID: 625270
• Molecular Formular: C15H24N4
• Molecular Mass: 260.37786
• Monoisotopic Mass: 260.20009679
• SMILES: n1n2c(cc1CN1C(C=CC1)CCCC)CNCC2
• Canonical SMILES: CCCCC1C=CCN1Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H24N4/c1-2-3-5-14-6-4-8-18(14)12-13-10-15-11-16-7-9-19(15)17-13/h4,6,10,14,16H,2-3,5,7-9,11-12H2,1H3
• InChIKey: QMPDGKMOAFXFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 2-butyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,5-dihydropyrrole
• Synonyms: 2-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.102741
• LogD (pH = 7.4): 1.1600605
• Log P: 1.9147251
• Molar Refractivity: 90.6328 cm^3
• Polarizability: 30.512163 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -1.14
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5