N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 864257
• Molecular Formular: C19H17N5OS
• Molecular Mass: 363.43618
• Monoisotopic Mass: 363.11538119
• SMILES: n1c(sc2c1cccc2)CCCNC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H17N5OS/c25-19(14-5-3-6-15(11-14)24-12-21-22-13-24)20-10-4-9-18-23-16-7-1-2-8-17(16)26-18/h1-3,5-8,11-13H,4,9-10H2,(H,20,25)
• InChIKey: QUVPQNRXDYZIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.313573
• LogD (pH = 7.4): 2.3138113
• Log P: 2.3138144
• Molar Refractivity: 112.6624 cm^3
• Polarizability: 39.777916 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.14
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6