N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase ID: 630230
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n12c(nnc1CCC2)CNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(NCc1nnc2n1CCC2)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C17H22N4O2/c1-11-6-7-12(2)17(13(11)3)23-10-16(22)18-9-15-20-19-14-5-4-8-21(14)15/h6-7H,4-5,8-10H2,1-3H3,(H,18,22)
• InChIKey: DDGVAPUZLOVPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC Traditional name: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(2,3,6-trimethylphenoxy)acetamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(2,3,6-trimethylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.777631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5426431
• LogD (pH = 7.4): 1.5430108
• Log P: 1.5430171
• Molar Refractivity: 89.7916 cm^3
• Polarizability: 33.212223 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.4
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5