1-[(2,4-dimethyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}phenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 583378
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c1(n(CC2CN(CC2)C)ccn1)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: CN1CCC(C1)Cn1ccnc1c1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C20H26N6/c1-15-8-16(2)19(9-18(15)12-26-14-21-13-23-26)20-22-5-7-25(20)11-17-4-6-24(3)10-17/h5,7-9,13-14,17H,4,6,10-12H2,1-3H3
• InChIKey: DFVWRWLBIVLNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}phenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(2,4-dimethyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl}phenyl)methyl]-1,2,4-triazole
• Synonyms: 1-(2,4-dimethyl-5-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}benzyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2164171
• LogD (pH = 7.4): 0.42051083
• Log P: 2.6802733
• Molar Refractivity: 127.3529 cm^3
• Polarizability: 39.985004 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -2.24
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5