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

• ChemBase ID: 586581
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: n1n2c(cc1CN(Cc1nc(cs1)c1ccccc1)C)CNCC2
• Canonical SMILES: CN(Cc1scc(n1)c1ccccc1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N5S/c1-22(11-15-9-16-10-19-7-8-23(16)21-15)12-18-20-17(13-24-18)14-5-3-2-4-6-14/h2-6,9,13,19H,7-8,10-12H2,1H3
• InChIKey: ULMLLKSHBSLIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23759267
• LogD (pH = 7.4): 1.7860779
• Log P: 2.2203076
• Molar Refractivity: 108.0506 cm^3
• Polarizability: 38.75247 Å^3
• Polar Surface Area: 45.98 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: 2.02
• LOG S: -2.39
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5