{1-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 314856
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1(c(nc2c1cccc2)CO)CCc1n(ncn1)C1CCCCC1
• Canonical SMILES: OCc1nc2c(n1CCc1ncnn1C1CCCCC1)cccc2
• InChI: InChI=1S/C18H23N5O/c24-12-18-21-15-8-4-5-9-16(15)22(18)11-10-17-19-13-20-23(17)14-6-2-1-3-7-14/h4-5,8-9,13-14,24H,1-3,6-7,10-12H2
• InChIKey: RCRXREWUIMMPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodiazol-2-yl}methanol
• Synonyms: {1-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.97386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3136475
• LogD (pH = 7.4): 2.3635824
• Log P: 2.36426
• Molar Refractivity: 103.7388 cm^3
• Polarizability: 36.383884 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.9
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5