2-[3-cyclopentyl-5-(2-methyl-1H-1,3-benzodiazol-5-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 333687
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1c(n(nc1C1CCCC1)CCO)c1cc2nc([nH]c2cc1)C
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)nc([nH]2)C)C1CCCC1
• InChI: InChI=1S/C17H21N5O/c1-11-18-14-7-6-13(10-15(14)19-11)17-20-16(12-4-2-3-5-12)21-22(17)8-9-23/h6-7,10,12,23H,2-5,8-9H2,1H3,(H,18,19)
• InChIKey: URBLUTGEIXSKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-cyclopentyl-5-(2-methyl-1H-1,3-benzodiazol-5-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-cyclopentyl-5-(2-methyl-1H-1,3-benzodiazol-5-yl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[3-cyclopentyl-5-(2-methyl-1H-benzimidazol-5-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.334651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.007787
• LogD (pH = 7.4): 2.6152503
• Log P: 2.634717
• Molar Refractivity: 110.1062 cm^3
• Polarizability: 35.22619 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.23
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4