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

• ChemBase ID: 335354
• Molecular Formular: C29H29N5O2S
• Molecular Mass: 511.63786
• Monoisotopic Mass: 511.20419619
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C29H29N5O2S/c1-33-25-12-6-5-11-23(25)24-16-21(13-14-26(24)33)28(35)30-17-27-31-32-29(37-19-22-10-7-15-36-22)34(27)18-20-8-3-2-4-9-20/h2-6,8-9,11-14,16,22H,7,10,15,17-19H2,1H3,(H,30,35)
• InChIKey: DDQTXPQOKKUXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.825966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5270896
• LogD (pH = 7.4): 4.527116
• Log P: 4.527116
• Molar Refractivity: 149.654 cm^3
• Polarizability: 58.62128 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: 3.84
• LOG S: -7.93
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 8