3-{1-[4-(1H-imidazol-1-ylmethyl)phenyl]-1H-pyrazol-3-yl}pyridine

• ChemBase ID: 864485
• Molecular Formular: C18H15N5
• Molecular Mass: 301.3452
• Monoisotopic Mass: 301.13274551
• SMILES: n1n(ccc1c1cnccc1)c1ccc(Cn2cncc2)cc1
• Canonical SMILES: c1ccc(cn1)c1ccn(n1)c1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C18H15N5/c1-2-16(12-19-8-1)18-7-10-23(21-18)17-5-3-15(4-6-17)13-22-11-9-20-14-22/h1-12,14H,13H2
• InChIKey: UOYUSVBXEHFNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(1H-imidazol-1-ylmethyl)phenyl]-1H-pyrazol-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[4-(imidazol-1-ylmethyl)phenyl]pyrazol-3-yl}pyridine
• Synonyms: 3-{1-[4-(1H-imidazol-1-ylmethyl)phenyl]-1H-pyrazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1573296
• LogD (pH = 7.4): 2.6403413
• Log P: 2.7041469
• Molar Refractivity: 89.4911 cm^3
• Polarizability: 35.68985 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.61
• LOG S: -3.62
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4