2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 492586
• Molecular Formular: C12H18N6OS
• Molecular Mass: 294.37592
• Monoisotopic Mass: 294.12628023
• SMILES: c1(n(cnn1)CCC)CNC(C(=O)Nc1nccs1)C
• Canonical SMILES: CCCn1cnnc1CNC(C(=O)Nc1nccs1)C
• InChI: InChI=1S/C12H18N6OS/c1-3-5-18-8-15-17-10(18)7-14-9(2)11(19)16-12-13-4-6-20-12/h4,6,8-9,14H,3,5,7H2,1-2H3,(H,13,16,19)
• InChIKey: MOXLFAOMRHBELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{[(4-propyl-1,2,4-triazol-3-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.58407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3103334
• LogD (pH = 7.4): 0.42710444
• Log P: 0.45293805
• Molar Refractivity: 79.5108 cm^3
• Polarizability: 29.245274 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.4
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 7