3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase ID: 471212
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: n1c([nH]nc1CCC(=O)N(Cc1nc(sc1)c1ccccc1)C)N
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H18N6OS/c1-22(14(23)8-7-13-19-16(17)21-20-13)9-12-10-24-15(18-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H3,17,19,20,21)
• InChIKey: NMLYHUQZIKVCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• Synonyms: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0193667
• LogD (pH = 7.4): 2.0156014
• Log P: 2.0516415
• Molar Refractivity: 104.6269 cm^3
• Polarizability: 35.463596 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.68
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 6