2-methyl-N-(1,3-thiazol-2-yl)-3-[3-(1H-1,2,4-triazol-1-yl)propanamido]benzamide

• ChemBase ID: 695324
• Molecular Formular: C16H16N6O2S
• Molecular Mass: 356.40224
• Monoisotopic Mass: 356.10554478
• SMILES: N(C(=O)c1c(c(NC(=O)CCn2ncnc2)ccc1)C)c1nccs1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)Nc1nccs1)CCn1cncn1
• InChI: InChI=1S/C16H16N6O2S/c1-11-12(15(24)21-16-18-6-8-25-16)3-2-4-13(11)20-14(23)5-7-22-10-17-9-19-22/h2-4,6,8-10H,5,7H2,1H3,(H,20,23)(H,18,21,24)
• InChIKey: YEDUXYNFBPEYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.086712
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8119891
• LogD (pH = 7.4): 1.8122216
• Log P: 1.8122332
• Molar Refractivity: 108.4532 cm^3
• Polarizability: 34.81536 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -2.22
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6