(1S,3R)-3-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-N,2,2,3-tetramethylcyclopentane-1-carboxamide

• ChemBase ID: 823039
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(nc(nn1CC)COc1ccccc1)[C@]1(C([C@@H](C(=O)NC)CC1)(C)C)C
• Canonical SMILES: CNC(=O)[C@H]1CC[C@@](C1(C)C)(C)c1nc(nn1CC)COc1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-6-25-19(21(4)13-12-16(18(26)22-5)20(21,2)3)23-17(24-25)14-27-15-10-8-7-9-11-15/h7-11,16H,6,12-14H2,1-5H3,(H,22,26)/t16-,21+/m1/s1
• InChIKey: KTWMHTAFOYKBMM-IERDGZPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-N,2,2,3-tetramethylcyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-N,2,2,3-tetramethylcyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-N,2,2,3-tetramethylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7521417
• LogD (pH = 7.4): 3.7521496
• Log P: 3.7521496
• Molar Refractivity: 116.996 cm^3
• Polarizability: 40.86099 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.28
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6