[2-(3,5-dimethylphenoxy)ethyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase ID: 320621
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1n2c(cc1CN(CCOc1cc(cc(c1)C)C)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H26N4O/c1-14-8-15(2)10-18(9-14)23-7-6-21(3)13-16-11-17-12-19-4-5-22(17)20-16/h8-11,19H,4-7,12-13H2,1-3H3
• InChIKey: SOYSUJSAJKVZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethylphenoxy)ethyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC Traditional name: [2-(3,5-dimethylphenoxy)ethyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• Synonyms: 2-(3,5-dimethylphenoxy)-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1813791
• LogD (pH = 7.4): 1.8292599
• Log P: 2.401692
• Molar Refractivity: 104.773 cm^3
• Polarizability: 36.070187 Å^3
• Polar Surface Area: 42.32 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: 1.98
• LOG S: -2.18
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6