1-[(diethylcarbamoyl)methyl]-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 463888
• Molecular Formular: C19H24FN7O2
• Molecular Mass: 401.4379632
• Monoisotopic Mass: 401.19755126
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C)CC
• InChI: InChI=1S/C19H24FN7O2/c1-4-26(5-2)18(28)12-27-11-16(23-24-27)19(29)25(3)9-8-17-21-14-7-6-13(20)10-15(14)22-17/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,21,22)
• InChIKey: GYRZWKVSSICNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.882202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7696441
• LogD (pH = 7.4): 0.9957761
• Log P: 0.99969393
• Molar Refractivity: 116.7815 cm^3
• Polarizability: 40.506344 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -3.92
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 6