4-{1-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}pyridine

• ChemBase ID: 541824
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: c1(c2c(nc[nH]2)C)n(C(c2ccncc2)CC)ccn1
• Canonical SMILES: CCC(n1ccnc1c1[nH]cnc1C)c1ccncc1
• InChI: InChI=1S/C15H17N5/c1-3-13(12-4-6-16-7-5-12)20-9-8-17-15(20)14-11(2)18-10-19-14/h4-10,13H,3H2,1-2H3,(H,18,19)
• InChIKey: KISDFJAMQVFGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}pyridine
• IUPAC Traditional name: 4-{1-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propyl}pyridine
• Synonyms: 5'-methyl-1-(1-pyridin-4-ylpropyl)-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.178413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76165074
• LogD (pH = 7.4): 1.4648677
• Log P: 1.4820215
• Molar Refractivity: 87.8334 cm^3
• Polarizability: 30.124825 Å^3
• Polar Surface Area: 59.39 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: 1.68
• LOG S: -1.28
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4