2-methyl-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 741058
• Molecular Formular: C9H11N5OS
• Molecular Mass: 237.28154
• Monoisotopic Mass: 237.068431
• SMILES: c1(nc(sc1)C)C(=O)NCCn1nncc1
• Canonical SMILES: Cc1nc(cs1)C(=O)NCCn1ccnn1
• InChI: InChI=1S/C9H11N5OS/c1-7-12-8(6-16-7)9(15)10-2-4-14-5-3-11-13-14/h3,5-6H,2,4H2,1H3,(H,10,15)
• InChIKey: VDASQZRQJDASDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.063964546
• LogD (pH = 7.4): 0.06397495
• Log P: 0.0639751
• Molar Refractivity: 70.6596 cm^3
• Polarizability: 22.047894 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -1.35
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4