(1-{2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

• ChemBase ID: 547926
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c2c(ncn2CCN2C(CO)CCCC2)c2ccccc2)cn(nc1)CC
• Canonical SMILES: OCC1CCCCN1CCn1cnc(c1c1cnn(c1)CC)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-2-27-15-19(14-24-27)22-21(18-8-4-3-5-9-18)23-17-26(22)13-12-25-11-7-6-10-20(25)16-28/h3-5,8-9,14-15,17,20,28H,2,6-7,10-13,16H2,1H3
• InChIKey: LBRMENPTRBKTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{2-[5-(1-ethylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}piperidin-2-yl)methanol
• Synonyms: (1-{2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1126375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6885301
• LogD (pH = 7.4): 0.8290343
• Log P: 2.7020977
• Molar Refractivity: 123.463 cm^3
• Polarizability: 45.58281 Å^3
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -3.52
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 7