2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase ID: 684821
• Molecular Formular: C20H22N4
• Molecular Mass: 318.41548
• Monoisotopic Mass: 318.18444672
• SMILES: c1(n(ncc1)C)c1cc(c2ncc(CN3CCCC3)cc2)ccc1
• Canonical SMILES: Cn1nccc1c1cccc(c1)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C20H22N4/c1-23-20(9-10-22-23)18-6-4-5-17(13-18)19-8-7-16(14-21-19)15-24-11-2-3-12-24/h4-10,13-14H,2-3,11-12,15H2,1H3
• InChIKey: HZZLGTBEMQCDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-[3-(2-methylpyrazol-3-yl)phenyl]-5-(pyrrolidin-1-ylmethyl)pyridine
• Synonyms: 2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-5-(pyrrolidin-1-ylmethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.095987
• LogD (pH = 7.4): 1.472294
• Log P: 3.13093
• Molar Refractivity: 108.6661 cm^3
• Polarizability: 40.04482 Å^3
• Polar Surface Area: 33.95 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: 2.74
• LOG S: -2.85
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4