2-cyclopropyl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 685563
• Molecular Formular: C19H17N5
• Molecular Mass: 315.37178
• Monoisotopic Mass: 315.14839557
• SMILES: n1(c(nc2c1cccc2)C1CC1)Cc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(n1)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C19H17N5/c1-2-6-13(7-3-1)18-21-17(22-23-18)12-24-16-9-5-4-8-15(16)20-19(24)14-10-11-14/h1-9,14H,10-12H2,(H,21,22,23)
• InChIKey: NPXSQLSVDOPXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-cyclopropyl-1-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1,3-benzodiazole
• Synonyms: 2-cyclopropyl-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.510523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9135303
• LogD (pH = 7.4): 4.3563986
• Log P: 4.370407
• Molar Refractivity: 103.9173 cm^3
• Polarizability: 36.95896 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.74
• LOG S: -4.69
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4