[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase ID: 683499
• Molecular Formular: C17H21N5S
• Molecular Mass: 327.44714
• Monoisotopic Mass: 327.1517667
• SMILES: c1(ncnn1CC)CN(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: CCn1ncnc1CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C17H21N5S/c1-3-22-17(19-13-20-22)12-21(10-15-6-4-5-8-18-15)11-16-14(2)7-9-23-16/h4-9,13H,3,10-12H2,1-2H3
• InChIKey: AQKHNDKSFGVSEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC Traditional name: [(2-ethyl-1,2,4-triazol-3-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• Synonyms: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6637352
• LogD (pH = 7.4): 2.8225508
• Log P: 2.8250058
• Molar Refractivity: 105.231 cm^3
• Polarizability: 35.599174 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -1.11
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7