4-(4-{1-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase ID: 860085
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C(n1nnc(c1)c1ccc(C#CC(O)(C)C)cc1)C
• Canonical SMILES: CC(n1nnc(c1)c1ccc(cc1)C#CC(O)(C)C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5O/c1-15(21-23-18-6-4-5-7-19(18)24-21)27-14-20(25-26-27)17-10-8-16(9-11-17)12-13-22(2,3)28/h4-11,14-15,28H,1-3H3,(H,23,24)
• InChIKey: NDFWKLFLKDYDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-(4-{1-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1,2,3-triazol-4-yl}phenyl)-2-methylbut-3-yn-2-ol
• Synonyms: 4-(4-{1-[1-(1H-benzimidazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.713232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.894223
• LogD (pH = 7.4): 4.1060114
• Log P: 4.1096134
• Molar Refractivity: 116.9314 cm^3
• Polarizability: 43.4912 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.91
• LOG S: -5.25
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5