9-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-9H-carbazole-3-carboxamide

• ChemBase ID: 475410
• Molecular Formular: C24H26N6O2S
• Molecular Mass: 462.56724
• Monoisotopic Mass: 462.1837951
• SMILES: c1(nnn(c1)CCCNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)NCCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C24H26N6O2S/c1-28-21-6-3-2-5-18(21)19-15-17(7-8-22(19)28)23(31)25-9-4-10-30-16-20(26-27-30)24(32)29-11-13-33-14-12-29/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,25,31)
• InChIKey: DUYYOTVMELLVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-9H-carbazole-3-carboxamide
• IUPAC Traditional name: 9-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}carbazole-3-carboxamide
• Synonyms: 9-methyl-N-{3-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}-9H-carbazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.342544
• LogD (pH = 7.4): 2.3425446
• Log P: 2.3425446
• Molar Refractivity: 142.4187 cm^3
• Polarizability: 51.21473 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.62
• LOG S: -7.3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6