4-({2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 566635
• Molecular Formular: C19H17N5
• Molecular Mass: 315.37178
• Monoisotopic Mass: 315.14839557
• SMILES: c1(n(ccn1)Cc1ccncc1)c1c(Cn2nccc2)cccc1
• Canonical SMILES: n1ccc(cc1)Cn1ccnc1c1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H17N5/c1-2-5-18(17(4-1)15-24-12-3-8-22-24)19-21-11-13-23(19)14-16-6-9-20-10-7-16/h1-13H,14-15H2
• InChIKey: ZVPXJTPLJJWGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.950122
• LogD (pH = 7.4): 2.7397292
• Log P: 2.762356
• Molar Refractivity: 114.9828 cm^3
• Polarizability: 36.042553 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: 1.35
• LOG S: -1.35
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5