[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase ID: 549601
• Molecular Formular: C19H19N5S
• Molecular Mass: 349.45266
• Monoisotopic Mass: 349.13611663
• SMILES: n1nc2c(n1CCNCc1sc(nc1)c1c(C)cccc1)cccc2
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H19N5S/c1-14-6-2-3-7-16(14)19-21-13-15(25-19)12-20-10-11-24-18-9-5-4-8-17(18)22-23-24/h2-9,13,20H,10-12H2,1H3
• InChIKey: GQAJIRFRSZXFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,2,3-benzotriazol-1-yl)ethyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC Traditional name: [2-(1,2,3-benzotriazol-1-yl)ethyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• Synonyms: 2-(1H-1,2,3-benzotriazol-1-yl)-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.3795674
• LogD (pH = 7.4): 3.0792677
• Log P: 4.114452
• Molar Refractivity: 121.7464 cm^3
• Polarizability: 40.174843 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.4
• LOG S: -3.64
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4