1-phenyl-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]cyclohexane-1-carboxamide

• ChemBase ID: 644020
• Molecular Formular: C26H35N5O2
• Molecular Mass: 449.5884
• Monoisotopic Mass: 449.27907539
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C2(c3ccccc3)CCCCC2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C1(CCCCC1)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C26H35N5O2/c32-24(30-17-7-8-18-30)23-19-31(29-28-23)22-13-11-21(12-14-22)27-25(33)26(15-5-2-6-16-26)20-9-3-1-4-10-20/h1,3-4,9-10,19,21-22H,2,5-8,11-18H2,(H,27,33)/t21-,22+
• InChIKey: ZFVKWSQVRXVLNN-SZPZYZBQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0377064
• LogD (pH = 7.4): 4.0377073
• Log P: 4.0377073
• Molar Refractivity: 138.9424 cm^3
• Polarizability: 48.948277 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -6.35
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5