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

• ChemBase ID: 619358
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1c(scc1CN(C(=O)CCc1nc([nH]n1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H19N5OS/c1-12-18-15(21-20-12)8-9-16(23)22(2)10-14-11-24-17(19-14)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3,(H,18,20,21)
• InChIKey: BDZYLDGKXHREAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3516345
• LogD (pH = 7.4): 2.3447664
• Log P: 2.3525395
• Molar Refractivity: 104.8939 cm^3
• Polarizability: 36.080215 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.12
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6