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

• ChemBase ID: 742498
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C)C
• InChI: InChI=1S/C15H25N5O2/c1-10(2)8-16-15(22)14-9-20(19-18-14)13-6-4-12(5-7-13)17-11(3)21/h9-10,12-13H,4-8H2,1-3H3,(H,16,22)(H,17,21)/t12-,13+
• InChIKey: LYARPEGPLQBWIU-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1-[(1s,4s)-4-acetamidocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1-[(1s,4s)-4-acetamidocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[cis-4-(acetylamino)cyclohexyl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8492163
• LogD (pH = 7.4): 0.84919834
• Log P: 0.8492167
• Molar Refractivity: 94.4507 cm^3
• Polarizability: 31.652422 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -3.13
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4