N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-methylthiophene-2-carboxamide

• ChemBase ID: 683488
• Molecular Formular: C20H21ClN4OS2
• Molecular Mass: 432.98994
• Monoisotopic Mass: 432.08453099
• SMILES: n1(c(nnc1SCC(=C)Cl)C(NC(=O)c1c(ccs1)C)Cc1ccccc1)C
• Canonical SMILES: ClC(=C)CSc1nnc(n1C)C(NC(=O)c1sccc1C)Cc1ccccc1
• InChI: InChI=1S/C20H21ClN4OS2/c1-13-9-10-27-17(13)19(26)22-16(11-15-7-5-4-6-8-15)18-23-24-20(25(18)3)28-12-14(2)21/h4-10,16H,2,11-12H2,1,3H3,(H,22,26)
• InChIKey: XIRPBFYKMZPHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-(1-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)-3-methylthiophene-2-carboxamide
• Synonyms: N-(1-{5-[(2-chloro-2-propen-1-yl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.724094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6621194
• LogD (pH = 7.4): 4.6621437
• Log P: 4.662144
• Molar Refractivity: 119.3987 cm^3
• Polarizability: 44.360214 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -6.86
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8