2-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 454973
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: c1(n(cnn1)CCC)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C15H21N5O2S/c1-4-7-20-10-17-19-12(20)9-16-14(22)15(2,3)18-13(21)11-6-5-8-23-11/h5-6,8,10H,4,7,9H2,1-3H3,(H,16,22)(H,18,21)
• InChIKey: WASYYPAIPXRBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.523402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67829615
• LogD (pH = 7.4): 0.67841035
• Log P: 0.67841476
• Molar Refractivity: 90.2136 cm^3
• Polarizability: 33.30049 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.98
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7