3-{1-[2-(3-ethyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl]ethyl}adamantan-1-ol

• ChemBase ID: 736217
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c2n(C(C34CC5(CC(C4)CC(C3)C5)O)C)ccn2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)c1nccn1C(C12CC3CC(C1)CC(C2)(C3)O)C
• InChI: InChI=1S/C20H28N4O/c1-3-16-7-17(23-22-16)18-21-4-5-24(18)13(2)19-8-14-6-15(9-19)11-20(25,10-14)12-19/h4-5,7,13-15,25H,3,6,8-12H2,1-2H3,(H,22,23)
• InChIKey: MMWXVCUWWNLWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(3-ethyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl]ethyl}adamantan-1-ol
• IUPAC Traditional name: 3-{1-[2-(5-ethyl-2H-pyrazol-3-yl)imidazol-1-yl]ethyl}adamantan-1-ol
• Synonyms: 3-{1-[2-(3-ethyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl]ethyl}adamantan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.338512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.39159
• LogD (pH = 7.4): 2.6807318
• Log P: 2.6865706
• Molar Refractivity: 108.0798 cm^3
• Polarizability: 38.2696 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.61
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 4