3-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

• ChemBase ID: 553000
• Molecular Formular: C17H19ClN4O
• Molecular Mass: 330.81196
• Monoisotopic Mass: 330.12473893
• SMILES: c1(c2c(ncn2CCCO)c2ccccc2)c(n(nc1C)C)Cl
• Canonical SMILES: OCCCn1cnc(c1c1c(C)nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C17H19ClN4O/c1-12-14(17(18)21(2)20-12)16-15(13-7-4-3-5-8-13)19-11-22(16)9-6-10-23/h3-5,7-8,11,23H,6,9-10H2,1-2H3
• InChIKey: PCPRQCLTZCATTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol
• IUPAC Traditional name: 3-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]propan-1-ol
• Synonyms: 3-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8345048
• LogD (pH = 7.4): 1.9255736
• Log P: 1.9268973
• Molar Refractivity: 103.1459 cm^3
• Polarizability: 37.354294 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.2
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 5