ethyl 4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 436468
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNCc1c(n[nH]c1)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CNCc1cc(F)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C19H23FN4O2/c1-4-16-11(3)15-7-14(20)6-12(17(15)23-16)8-21-9-13-10-22-24-18(13)19(25)26-5-2/h6-7,10,21,23H,4-5,8-9H2,1-3H3,(H,22,24)
• InChIKey: SEEMSMPGEHYAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.969366
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5079343
• LogD (pH = 7.4): 3.1686819
• Log P: 3.5833561
• Molar Refractivity: 100.0257 cm^3
• Polarizability: 38.430763 Å^3
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.45
• LOG S: -5.28
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 5