2-{4-methyl-1-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol

• ChemBase ID: 725942
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: n1(c(nc2c1cccc2C)CCO)c1cc(n2cnnc2)ccc1
• Canonical SMILES: OCCc1nc2c(n1c1cccc(c1)n1cnnc1)cccc2C
• InChI: InChI=1S/C18H17N5O/c1-13-4-2-7-16-18(13)21-17(8-9-24)23(16)15-6-3-5-14(10-15)22-11-19-20-12-22/h2-7,10-12,24H,8-9H2,1H3
• InChIKey: TVTDSJQWGPKWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.726097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.56531
• LogD (pH = 7.4): 1.9901494
• Log P: 2.000102
• Molar Refractivity: 114.0102 cm^3
• Polarizability: 37.143444 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -2.76
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 4