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

• ChemBase ID: 526923
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1(nc(nc1CCc1nc([nH]n1)N)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCc1n[nH]c(n1)N)C1CC1
• InChI: InChI=1S/C16H19N7O/c1-24-12-5-3-2-4-11(12)23-14(19-15(22-23)10-6-7-10)9-8-13-18-16(17)21-20-13/h2-5,10H,6-9H2,1H3,(H3,17,18,20,21)
• InChIKey: ZHOKBVRXPCNVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.570299
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5549066
• LogD (pH = 7.4): 2.6065602
• Log P: 2.60755
• Molar Refractivity: 92.4885 cm^3
• Polarizability: 33.95472 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.83
• LOG S: -3.13
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 6