3-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 700967
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: c1(n(ccn1)C(CCn1nccc1)C)c1cnccc1
• Canonical SMILES: CC(n1ccnc1c1cccnc1)CCn1cccn1
• InChI: InChI=1S/C15H17N5/c1-13(5-10-19-9-3-7-18-19)20-11-8-17-15(20)14-4-2-6-16-12-14/h2-4,6-9,11-13H,5,10H2,1H3
• InChIKey: OZMJGZNPNALTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[4-(pyrazol-1-yl)butan-2-yl]imidazol-2-yl}pyridine
• Synonyms: 3-{1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.120888
• LogD (pH = 7.4): 1.5791235
• Log P: 1.5916654
• Molar Refractivity: 99.1308 cm^3
• Polarizability: 30.123772 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.25
• LOG S: -2.22
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5