2-[(2-cyclopropyl-1H-imidazol-1-yl)methyl]adamantan-2-ol

• ChemBase ID: 352336
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: n1(c(ncc1)C1CC1)CC1(C2CC3CC1CC(C2)C3)O
• Canonical SMILES: OC1(Cn2ccnc2C2CC2)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C17H24N2O/c20-17(10-19-4-3-18-16(19)13-1-2-13)14-6-11-5-12(8-14)9-15(17)7-11/h3-4,11-15,20H,1-2,5-10H2
• InChIKey: YUIKTKDXKBFLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-cyclopropyl-1H-imidazol-1-yl)methyl]adamantan-2-ol
• IUPAC Traditional name: 2-[(2-cyclopropylimidazol-1-yl)methyl]adamantan-2-ol
• Synonyms: 2-[(2-cyclopropyl-1H-imidazol-1-yl)methyl]adamantan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4357425
• LogD (pH = 7.4): 2.2534187
• Log P: 2.390782
• Molar Refractivity: 77.3815 cm^3
• Polarizability: 30.467703 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.14
• LOG S: -3.02
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3