N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 660351
• Molecular Formular: C20H19FN6O
• Molecular Mass: 378.4028632
• Monoisotopic Mass: 378.16043748
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCn1nnnc1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C20H19FN6O/c1-13-16-10-14(11-22-19(28)8-9-27-12-23-25-26-27)6-7-18(16)24-20(13)15-4-2-3-5-17(15)21/h2-7,10,12,24H,8-9,11H2,1H3,(H,22,28)
• InChIKey: VASYXOUWFGGFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.764037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.531026
• LogD (pH = 7.4): 2.5310261
• Log P: 2.5310261
• Molar Refractivity: 117.0079 cm^3
• Polarizability: 41.109806 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.37
• LOG S: -5.11
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6