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

• ChemBase ID: 389213
• Molecular Formular: C21H25ClN4O
• Molecular Mass: 384.9024
• Monoisotopic Mass: 384.17168912
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H25ClN4O/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: UEOLULJOEPMUDU-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.718714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1370425
• LogD (pH = 7.4): 4.1370244
• Log P: 4.137043
• Molar Refractivity: 119.3296 cm^3
• Polarizability: 40.888805 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: 4.69
• LOG S: -6.25
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6