N-(2-methylpropyl)-1-[(1s,4s)-4-[2-(4-methoxyphenyl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 653869
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)Cc2ccc(cc2)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H31N5O3/c1-15(2)13-23-22(29)20-14-27(26-25-20)18-8-6-17(7-9-18)24-21(28)12-16-4-10-19(30-3)11-5-16/h4-5,10-11,14-15,17-18H,6-9,12-13H2,1-3H3,(H,23,29)(H,24,28)/t17-,18+
• InChIKey: OXSLHLSDAXTKLM-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1-[(1s,4s)-4-[2-(4-methoxyphenyl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1-[(1s,4s)-4-[2-(4-methoxyphenyl)acetamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isobutyl-1-(cis-4-{[(4-methoxyphenyl)acetyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721918
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5258849
• LogD (pH = 7.4): 2.525867
• Log P: 2.5258853
• Molar Refractivity: 125.6358 cm^3
• Polarizability: 43.73525 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.48
• LOG S: -5.53
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6