{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(3-methylquinoxalin-2-yl)methyl]amine

• ChemBase ID: 825969
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1nc2c(nc1C)cccc2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C18H21N5/c1-12-17(20-16-8-4-3-7-15(16)19-12)10-23(2)11-18-13-6-5-9-14(13)21-22-18/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: PXMZUUFGGRWDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• IUPAC Traditional name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• Synonyms: N-methyl-1-(3-methylquinoxalin-2-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8549023
• LogD (pH = 7.4): 2.3243008
• Log P: 2.3352253
• Molar Refractivity: 90.7529 cm^3
• Polarizability: 35.931892 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -2.66
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4