N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 500445
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21ClN4O/c20-17-4-2-1-3-16(17)11-24-12-18(22-23-24)19(25)21-8-7-15-10-13-5-6-14(15)9-13/h1-6,12-15H,7-11H2,(H,21,25)/t13-,14+,15-/m1/s1
• InChIKey: QNALJLABONRENH-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-(2-chlorobenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5936344
• LogD (pH = 7.4): 3.5936165
• Log P: 3.5936346
• Molar Refractivity: 110.5725 cm^3
• Polarizability: 37.2134 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: 3.65
• LOG S: -5.0
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6