3-benzyl-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole

• ChemBase ID: 848529
• Molecular Formular: C18H17N3
• Molecular Mass: 275.34768
• Monoisotopic Mass: 275.14224756
• SMILES: [C@H]1(c2nc(n[nH]2)Cc2ccccc2)[C@@H](C1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C18H17N3/c1-3-7-13(8-4-1)11-17-19-18(21-20-17)16-12-15(16)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20,21)/t15-,16+/m0/s1
• InChIKey: SVNCVGFCHMJPQV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-[(1R*,2R*)-2-phenylcyclopropyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.708459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.343518
• LogD (pH = 7.4): 4.3418903
• Log P: 4.343965
• Molar Refractivity: 84.7493 cm^3
• Polarizability: 31.860872 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.68
• LOG S: -4.35
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4