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

• ChemBase ID: 525798
• Molecular Formular: C21H20FN5O
• Molecular Mass: 377.4148032
• Monoisotopic Mass: 377.16518851
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCn1cnnc1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCn1cnnc1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H20FN5O/c1-14-17-10-15(11-23-20(28)8-9-27-12-24-25-13-27)6-7-19(17)26-21(14)16-4-2-3-5-18(16)22/h2-7,10,12-13,26H,8-9,11H2,1H3,(H,23,28)
• InChIKey: UPCCOFILBUXXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.296039
• LogD (pH = 7.4): 2.2963111
• Log P: 2.2963147
• Molar Refractivity: 107.599 cm^3
• Polarizability: 41.98698 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -4.32
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6