9-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]-9H-carbazole-3-carboxamide

• ChemBase ID: 674108
• Molecular Formular: C27H30N6O2
• Molecular Mass: 470.5661
• Monoisotopic Mass: 470.24302423
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)c2cc3c(n(c4c3cccc4)C)cc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H30N6O2/c1-31-24-7-3-2-6-21(24)22-16-18(8-13-25(22)31)26(34)28-19-9-11-20(12-10-19)33-17-23(29-30-33)27(35)32-14-4-5-15-32/h2-3,6-8,13,16-17,19-20H,4-5,9-12,14-15H2,1H3,(H,28,34)/t19-,20+
• InChIKey: ZEQVWMMLCUTYLX-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]-9H-carbazole-3-carboxamide
• IUPAC Traditional name: 9-methyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]carbazole-3-carboxamide
• Synonyms: 9-methyl-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}-9H-carbazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1053705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.429877
• LogD (pH = 7.4): 3.4298775
• Log P: 3.4298775
• Molar Refractivity: 146.1256 cm^3
• Polarizability: 52.872345 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.63
• LOG S: -7.71
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4