N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 852296
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H19N7O2/c1-25-10-9-22-12-18-20-15(22)7-8-17-16(24)14-11-23(21-19-14)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,17,24)
• InChIKey: WCWMDVGTMPLJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.632763
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2706306
• LogD (pH = 7.4): 0.27076188
• Log P: 0.27078635
• Molar Refractivity: 94.13 cm^3
• Polarizability: 34.757263 Å^3
• Polar Surface Area: 99.75 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: -0.06
• LOG S: -2.95
• Polar Surface Area: 99.75 Å^2
• Rotatable Bonds: 8