9-methyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-9H-carbazole-3-carboxamide

• ChemBase ID: 377811
• Molecular Formular: C24H27N5O2S
• Molecular Mass: 449.56848
• Monoisotopic Mass: 449.18854613
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)SCC1OCCC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C24H27N5O2S/c1-28-20-8-4-3-7-18(20)19-14-16(9-10-21(19)28)23(30)25-12-11-22-26-27-24(29(22)2)32-15-17-6-5-13-31-17/h3-4,7-10,14,17H,5-6,11-13,15H2,1-2H3,(H,25,30)
• InChIKey: XWZXICURTVVLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-9H-carbazole-3-carboxamide
• IUPAC Traditional name: 9-methyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)carbazole-3-carboxamide
• Synonyms: 9-methyl-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-9H-carbazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0395997
• LogD (pH = 7.4): 3.0396547
• Log P: 3.0396554
• Molar Refractivity: 129.7408 cm^3
• Polarizability: 50.84836 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -7.82
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 7