N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 757656
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H25FN4O/c1-21(2)16-8-7-14(17(21)11-16)9-10-23-20(27)19-13-26(25-24-19)12-15-5-3-4-6-18(15)22/h3-7,13,16-17H,8-12H2,1-2H3,(H,23,27)/t16-,17-/m0/s1
• InChIKey: VOBDOWGVKDDSDX-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.718625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6757
• LogD (pH = 7.4): 3.6756818
• Log P: 3.6757004
• Molar Refractivity: 114.7412 cm^3
• Polarizability: 38.685165 Å^3
• Polar Surface Area: 59.81 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: 4.12
• LOG S: -6.11
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6