N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 580798
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: c1(nc(sc1)CCC)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H19N5OS/c1-2-6-15-18-13(11-23-15)16(22)17-9-5-10-21-14-8-4-3-7-12(14)19-20-21/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,22)
• InChIKey: NGEASORXEJPDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.617797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6737611
• LogD (pH = 7.4): 2.6737676
• Log P: 2.6737676
• Molar Refractivity: 100.7086 cm^3
• Polarizability: 34.955925 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.56
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7