2-methyl-2-(thiophen-2-ylformamido)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

• ChemBase ID: 757332
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: c1(ncn[nH]1)C(NC(=O)C(NC(=O)c1sccc1)(C)C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C13H17N5O2S/c1-8(10-14-7-15-18-10)16-12(20)13(2,3)17-11(19)9-5-4-6-21-9/h4-8H,1-3H3,(H,16,20)(H,17,19)(H,14,15,18)
• InChIKey: OWCQNECLTFBOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(thiophen-2-ylformamido)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
• IUPAC Traditional name: 2-methyl-2-(thiophen-2-ylformamido)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]propanamide
• Synonyms: N-(1,1-dimethyl-2-oxo-2-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}ethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223566
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8398996
• LogD (pH = 7.4): 0.78160685
• Log P: 0.8407586
• Molar Refractivity: 80.2287 cm^3
• Polarizability: 29.714363 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.23
• LOG S: -2.95
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5