{[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 727915
• Molecular Formular: C19H20ClN5
• Molecular Mass: 353.8486
• Monoisotopic Mass: 353.14072335
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1nc(nn1c1ccc(cc1)Cl)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C19H20ClN5/c1-24(12-14-3-2-10-21-11-14)13-18-22-19(15-4-5-15)23-25(18)17-8-6-16(20)7-9-17/h2-3,6-11,15H,4-5,12-13H2,1H3
• InChIKey: SJOVFQMLIQWNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• Synonyms: 1-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1470032
• LogD (pH = 7.4): 3.6924317
• Log P: 3.706558
• Molar Refractivity: 100.7476 cm^3
• Polarizability: 38.83174 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -2.24
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6