N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 464719
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: n1nc2c(n1CCCNC(=O)Cc1nc(sc1)C)cccc2
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H17N5OS/c1-11-17-12(10-22-11)9-15(21)16-7-4-8-20-14-6-3-2-5-13(14)18-19-20/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,21)
• InChIKey: DJYMCJGUXQPIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5074664
• LogD (pH = 7.4): 1.5088112
• Log P: 1.5088284
• Molar Refractivity: 95.5321 cm^3
• Polarizability: 33.315464 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: 0.91
• LOG S: -2.28
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6