2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-5-fluoro-3-methyl-1H-indole

• ChemBase ID: 741452
• Molecular Formular: C20H25FN4
• Molecular Mass: 340.4377032
• Monoisotopic Mass: 340.20632504
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C20H25FN4/c1-3-14-11-22-24-20(14)15-6-8-25(9-7-15)12-19-13(2)17-10-16(21)4-5-18(17)23-19/h4-5,10-11,15,23H,3,6-9,12H2,1-2H3,(H,22,24)
• InChIKey: SDBYXVLHEVTOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-5-fluoro-3-methyl-1H-indole
• IUPAC Traditional name: 2-{[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-5-fluoro-3-methyl-1H-indole
• Synonyms: 2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-5-fluoro-3-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479032
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.99040186
• LogD (pH = 7.4): 2.7151787
• Log P: 3.9649396
• Molar Refractivity: 100.892 cm^3
• Polarizability: 38.72148 Å^3
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.45
• LOG S: -3.62
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 4