3-{2-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,4-triazol-5-amine

• ChemBase ID: 431133
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: n1(c(nc(n1)CC(C)C)CCc1nc([nH]n1)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCc1n[nH]c(n1)N)CC(C)C
• InChI: InChI=1S/C17H23N7O/c1-11(2)10-15-19-16(9-8-14-20-17(18)22-21-14)24(23-15)12-6-4-5-7-13(12)25-3/h4-7,11H,8-10H2,1-3H3,(H3,18,20,21,22)
• InChIKey: HOZZJZUIHWUWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-{2-[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl}-2H-1,2,4-triazol-3-amine
• Synonyms: 3-{2-[3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.570309
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.216819
• LogD (pH = 7.4): 3.2685025
• Log P: 3.2694926
• Molar Refractivity: 98.8658 cm^3
• Polarizability: 36.51521 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -4.12
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 7