1-[(3-methylphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 642863
• Molecular Formular: C18H21N9
• Molecular Mass: 363.41964
• Monoisotopic Mass: 363.19199172
• SMILES: c1(nc(n(n1)Cc1cc(ccc1)C)CCCn1ncnc1)Cn1ncnc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1CCCn1ncnc1)Cn1ncnc1
• InChI: InChI=1S/C18H21N9/c1-15-4-2-5-16(8-15)9-27-18(6-3-7-25-13-19-11-21-25)23-17(24-27)10-26-14-20-12-22-26/h2,4-5,8,11-14H,3,6-7,9-10H2,1H3
• InChIKey: FRALWOMIQQNTFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-5-[3-(1,2,4-triazol-1-yl)propyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(3-methylbenzyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6254063
• LogD (pH = 7.4): 1.6260126
• Log P: 1.6260203
• Molar Refractivity: 137.4616 cm^3
• Polarizability: 37.56523 Å^3
• Polar Surface Area: 92.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.39
• LOG S: -2.18
• Polar Surface Area: 92.13 Å^2
• Rotatable Bonds: 8