2-{[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole

• ChemBase ID: 656139
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n1(nc2c(n1)cccc2)Cc1nc(nn1CC)CC1CC1
• Canonical SMILES: CCn1nc(nc1Cn1nc2c(n1)cccc2)CC1CC1
• InChI: InChI=1S/C15H18N6/c1-2-20-15(16-14(19-20)9-11-7-8-11)10-21-17-12-5-3-4-6-13(12)18-21/h3-6,11H,2,7-10H2,1H3
• InChIKey: NCWIBGGOLFFDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole
• IUPAC Traditional name: 2-{[5-(cyclopropylmethyl)-2-ethyl-1,2,4-triazol-3-yl]methyl}-1,2,3-benzotriazole
• Synonyms: 2-{[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.934868
• LogD (pH = 7.4): 2.9349334
• Log P: 2.9349341
• Molar Refractivity: 102.9606 cm^3
• Polarizability: 31.203432 Å^3
• Polar Surface Area: 61.42 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: 2.83
• LOG S: -3.68
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5