3,5-dimethyl-4-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]propyl}-1H-pyrazole

• ChemBase ID: 577027
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: c1(n(ccn1)CCCc1c([nH]nc1C)C)C(c1ccccc1)C
• Canonical SMILES: Cc1[nH]nc(c1CCCn1ccnc1C(c1ccccc1)C)C
• InChI: InChI=1S/C19H24N4/c1-14(17-8-5-4-6-9-17)19-20-11-13-23(19)12-7-10-18-15(2)21-22-16(18)3/h4-6,8-9,11,13-14H,7,10,12H2,1-3H3,(H,21,22)
• InChIKey: MBFVYZIFYCRGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]propyl}-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-{3-[2-(1-phenylethyl)imidazol-1-yl]propyl}-1H-pyrazole
• Synonyms: 3,5-dimethyl-4-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]propyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.40729
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.781774
• LogD (pH = 7.4): 3.5869544
• Log P: 3.6716611
• Molar Refractivity: 95.0438 cm^3
• Polarizability: 35.641945 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.64
• LOG S: -4.56
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6