N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-[5-(2-methyl-4-phenylpyridin-3-yl)-2H-1,2,3,4-tetrazol-2-yl]acetamide

• ChemBase ID: 839892
• Molecular Formular: C18H17N9O
• Molecular Mass: 375.38728
• Monoisotopic Mass: 375.15560621
• SMILES: c1(nn(nn1)CC(=O)Nc1nn(nc1)C)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1nnc(n1)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C18H17N9O/c1-12-17(14(8-9-19-12)13-6-4-3-5-7-13)18-22-25-27(24-18)11-16(28)21-15-10-20-26(2)23-15/h3-10H,11H2,1-2H3,(H,21,23,28)
• InChIKey: BLTKNFKWAXOQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-[5-(2-methyl-4-phenylpyridin-3-yl)-2H-1,2,3,4-tetrazol-2-yl]acetamide
• IUPAC Traditional name: N-(2-methyl-1,2,3-triazol-4-yl)-2-[5-(2-methyl-4-phenylpyridin-3-yl)-1,2,3,4-tetrazol-2-yl]acetamide
• Synonyms: 2-[5-(2-methyl-4-phenyl-3-pyridinyl)-2H-tetrazol-2-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8070135
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.174046
• LogD (pH = 7.4): 2.2771294
• Log P: 2.2787948
• Molar Refractivity: 138.7144 cm^3
• Polarizability: 39.641613 Å^3
• Polar Surface Area: 116.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.84
• LOG S: -2.66
• Polar Surface Area: 116.3 Å^2
• Rotatable Bonds: 5