3-(1H-1,2,3-benzotriazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide

• ChemBase ID: 452840
• Molecular Formular: C13H13N5OS
• Molecular Mass: 287.34022
• Monoisotopic Mass: 287.08408106
• SMILES: n1nc2c(n1CCC(=O)NCc1nccs1)cccc2
• Canonical SMILES: O=C(CCn1nnc2c1cccc2)NCc1nccs1
• InChI: InChI=1S/C13H13N5OS/c19-12(15-9-13-14-6-8-20-13)5-7-18-11-4-2-1-3-10(11)16-17-18/h1-4,6,8H,5,7,9H2,(H,15,19)
• InChIKey: MIWRFKFJARQMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0129199
• LogD (pH = 7.4): 1.013117
• Log P: 1.01312
• Molar Refractivity: 85.925 cm^3
• Polarizability: 29.72233 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -3.03
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5