N-{2-[4-phenyl-5-(1,2,3-thiadiazol-4-yl)-1H-imidazol-1-yl]ethyl}aniline

• ChemBase ID: 714327
• Molecular Formular: C19H17N5S
• Molecular Mass: 347.43678
• Monoisotopic Mass: 347.12046657
• SMILES: c1(c(ncn1CCNc1ccccc1)c1ccccc1)c1nnsc1
• Canonical SMILES: c1ccc(cc1)NCCn1cnc(c1c1nnsc1)c1ccccc1
• InChI: InChI=1S/C19H17N5S/c1-3-7-15(8-4-1)18-19(17-13-25-23-22-17)24(14-21-18)12-11-20-16-9-5-2-6-10-16/h1-10,13-14,20H,11-12H2
• InChIKey: QXMKCOONWZDRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-phenyl-5-(1,2,3-thiadiazol-4-yl)-1H-imidazol-1-yl]ethyl}aniline
• IUPAC Traditional name: N-{2-[4-phenyl-5-(1,2,3-thiadiazol-4-yl)imidazol-1-yl]ethyl}aniline
• Synonyms: N-{2-[4-phenyl-5-(1,2,3-thiadiazol-4-yl)-1H-imidazol-1-yl]ethyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8547852
• LogD (pH = 7.4): 3.926874
• Log P: 3.927841
• Molar Refractivity: 101.8962 cm^3
• Polarizability: 40.35933 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.68
• LOG S: -5.73
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6