1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase ID: 385117
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)CN(C1CCNCC1)C)C2
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-24(19-7-9-22-10-8-19)16-21(27)25-11-12-26-20(15-25)14-18(23-26)13-17-5-3-2-4-6-17/h2-6,14,19,22H,7-13,15-16H2,1H3
• InChIKey: CAJXLCXUPKMHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC Traditional name: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-[methyl(piperidin-4-yl)amino]ethanone
• Synonyms: N-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-oxoethyl]-N-methylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5342038
• LogD (pH = 7.4): -1.938142
• Log P: 0.81883985
• Molar Refractivity: 118.5826 cm^3
• Polarizability: 41.550083 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.16
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5