5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase ID: 539950
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1c(n[nH]c1C[C@H]1[C@H]2C=C[C@@H](C1)C2)C1CC1
• Canonical SMILES: C1=C[C@H]2C[C@@H]1C[C@H]2Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H17N3/c1-2-10-5-8(1)6-11(10)7-12-14-13(16-15-12)9-3-4-9/h1-2,8-11H,3-7H2,(H,14,15,16)/t8-,10+,11+/m1/s1
• InChIKey: KSAQHKHFEKUNSN-MIMYLULJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-cyclopropyl-2H-1,2,4-triazole
• Synonyms: 5-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-cyclopropyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6662965
• LogD (pH = 7.4): 2.6664677
• Log P: 2.6669424
• Molar Refractivity: 64.9717 cm^3
• Polarizability: 23.921827 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.56
• LOG S: -2.1
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3