N-[2-({1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]pyridine-3-carboxamide

• ChemBase ID: 834040
• Molecular Formular: C18H17FN6O2
• Molecular Mass: 368.3649832
• Monoisotopic Mass: 368.13970203
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C18H17FN6O2/c19-15-5-3-13(4-6-15)11-25-12-16(23-24-25)18(27)22-9-8-21-17(26)14-2-1-7-20-10-14/h1-7,10,12H,8-9,11H2,(H,21,26)(H,22,27)
• InChIKey: ZJSKBEOIYYAFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-({1-[(4-fluorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)ethyl]pyridine-3-carboxamide
• Synonyms: N-[2-({[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.702989
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0008348
• LogD (pH = 7.4): 1.0058527
• Log P: 1.0059366
• Molar Refractivity: 107.6577 cm^3
• Polarizability: 35.436947 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -3.34
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7