3-benzyl-5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-1H-1,2,4-triazole

• ChemBase ID: 710811
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: n1c([nH]nc1Cc1ccccc1)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H17N3/c1-2-4-11(5-3-1)10-15-17-16(19-18-15)14-9-12-6-7-13(14)8-12/h1-7,12-14H,8-10H2,(H,17,18,19)/t12-,13+,14-/m1/s1
• InChIKey: NGOPNUATHUPWLS-HZSPNIEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.604169
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5659382
• LogD (pH = 7.4): 3.56372
• Log P: 3.5663543
• Molar Refractivity: 77.7193 cm^3
• Polarizability: 28.727055 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: 3.22
• LOG S: -3.78
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3