2-{5-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 567075
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c2n(ncn2)CC2CCCCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)c1ncnn1CC1CCCCC1
• InChI: InChI=1S/C18H21N5O/c24-17-9-5-4-8-14(17)15-10-16(22-21-15)18-19-12-20-23(18)11-13-6-2-1-3-7-13/h4-5,8-10,12-13,24H,1-3,6-7,11H2,(H,21,22)
• InChIKey: YEEIYHHQDONNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[2-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-{5-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.005647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8071585
• LogD (pH = 7.4): 3.7967293
• Log P: 3.8073351
• Molar Refractivity: 115.2921 cm^3
• Polarizability: 36.983322 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: 2.94
• LOG S: -3.49
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4