N,5-dimethyl-4-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-3-carboxamide

• ChemBase ID: 692562
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(C(=O)N(Cc2n(cnn2)C(C)C)C)c(c(sc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1csc(c1c1ccccc1)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C19H22N4OS/c1-13(2)23-12-20-21-17(23)10-22(4)19(24)16-11-25-14(3)18(16)15-8-6-5-7-9-15/h5-9,11-13H,10H2,1-4H3
• InChIKey: JXJFIHGVRNKFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-4-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,5-dimethyl-4-phenylthiophene-3-carboxamide
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,5-dimethyl-4-phenyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.060431
• LogD (pH = 7.4): 3.0605419
• Log P: 3.0605433
• Molar Refractivity: 103.4028 cm^3
• Polarizability: 39.1817 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -4.06
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5