2-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 471579
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1C(c2ncccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N1CCCC1c1ccccn1)C
• InChI: InChI=1S/C15H20N4O2S/c1-3-18-11-15(12(2)17-18)22(20,21)19-10-6-8-14(19)13-7-4-5-9-16-13/h4-5,7,9,11,14H,3,6,8,10H2,1-2H3
• InChIKey: YXJJMXNOGPJJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-[1-(1-ethyl-3-methylpyrazol-4-ylsulfonyl)pyrrolidin-2-yl]pyridine
• Synonyms: 2-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1351883
• LogD (pH = 7.4): 1.1485204
• Log P: 1.1486932
• Molar Refractivity: 95.4726 cm^3
• Polarizability: 33.140156 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -1.31
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3