N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)-9-methyl-9H-carbazole-3-carboxamide

• ChemBase ID: 852578
• Molecular Formular: C27H24ClN5O2S
• Molecular Mass: 518.02976
• Monoisotopic Mass: 517.13392371
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C27H24ClN5O2S/c1-17(28)16-36-27-31-30-25(33(27)19-9-11-20(35-3)12-10-19)15-29-26(34)18-8-13-24-22(14-18)21-6-4-5-7-23(21)32(24)2/h4-14H,1,15-16H2,2-3H3,(H,29,34)
• InChIKey: CHDQXFZYNCXWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)-9-methyl-9H-carbazole-3-carboxamide
• IUPAC Traditional name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-9-methylcarbazole-3-carboxamide
• Synonyms: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-9-methyl-9H-carbazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.808767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8523397
• LogD (pH = 7.4): 4.8523536
• Log P: 4.852354
• Molar Refractivity: 157.2257 cm^3
• Polarizability: 57.97442 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.31
• LOG S: -9.02
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 7