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

• ChemBase ID: 700472
• Molecular Formular: C28H27N5OS
• Molecular Mass: 481.61188
• Monoisotopic Mass: 481.19363151
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C28H27N5OS/c1-4-14-33-26(30-31-28(33)35-18-20-9-7-8-19(2)15-20)17-29-27(34)21-12-13-25-23(16-21)22-10-5-6-11-24(22)32(25)3/h4-13,15-16H,1,14,17-18H2,2-3H3,(H,29,34)
• InChIKey: DRESPCIKRCTGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-9H-carbazole-3-carboxamide
• IUPAC Traditional name: 9-methyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]carbazole-3-carboxamide
• Synonyms: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-9-methyl-9H-carbazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.825697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.50908
• LogD (pH = 7.4): 5.509105
• Log P: 5.5091057
• Molar Refractivity: 145.4492 cm^3
• Polarizability: 56.619045 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.89
• LOG S: -8.99
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8