2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-5-(methanesulfonylmethyl)pyridine

• ChemBase ID: 751611
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: n1(c2c(c3ncc(CS(=O)(=O)C)cc3)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C19H21N3O3S/c1-13-9-14(2)22(21-13)19-10-16(25-3)6-7-17(19)18-8-5-15(11-20-18)12-26(4,23)24/h5-11H,12H2,1-4H3
• InChIKey: WMBCNLHEAFXYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-5-(methanesulfonylmethyl)pyridine
• IUPAC Traditional name: 2-[2-(3,5-dimethylpyrazol-1-yl)-4-methoxyphenyl]-5-(methanesulfonylmethyl)pyridine
• Synonyms: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-5-[(methylsulfonyl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.946337
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6381162
• LogD (pH = 7.4): 1.6500189
• Log P: 1.6501726
• Molar Refractivity: 102.236 cm^3
• Polarizability: 41.35234 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.63
• LOG S: -3.3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5