1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazole

• ChemBase ID: 360441
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: c1(c2n(ccn2)CCCc2cn(nc2)C)n(ccn1)C(C)C
• Canonical SMILES: Cn1ncc(c1)CCCn1ccnc1c1nccn1C(C)C
• InChI: InChI=1S/C16H22N6/c1-13(2)22-10-7-18-16(22)15-17-6-9-21(15)8-4-5-14-11-19-20(3)12-14/h6-7,9-13H,4-5,8H2,1-3H3
• InChIKey: ZRNWPIGTKYGHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazole
• IUPAC Traditional name: 2-(1-isopropylimidazol-2-yl)-1-[3-(1-methylpyrazol-4-yl)propyl]imidazole
• Synonyms: 1-isopropyl-1'-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1257486
• LogD (pH = 7.4): 2.2431557
• Log P: 2.244919
• Molar Refractivity: 118.8674 cm^3
• Polarizability: 32.525394 Å^3
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -3.2
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 6