N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 675739
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1(c2cc(C(=O)NCC[C@H]3[C@H]4C=C[C@H](C4)C3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H20N4O/c23-18(19-7-6-15-9-13-4-5-14(15)8-13)16-2-1-3-17(10-16)22-11-20-21-12-22/h1-5,10-15H,6-9H2,(H,19,23)/t13-,14+,15-/m1/s1
• InChIKey: VULQVDNRJCTHNX-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2308445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6348592
• LogD (pH = 7.4): 1.6349934
• Log P: 1.6349952
• Molar Refractivity: 102.4313 cm^3
• Polarizability: 34.239895 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.16
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5