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

• ChemBase ID: 844067
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n12c(nnc1CCC2)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1nnc2n1CCC2)C
• InChI: InChI=1S/C17H23N5O/c1-12-6-4-7-13(10-12)16(21(2)3)17(23)18-11-15-20-19-14-8-5-9-22(14)15/h4,6-7,10,16H,5,8-9,11H2,1-3H3,(H,18,23)
• InChIKey: VHUPQOYEPCWXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.018462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0292717
• LogD (pH = 7.4): 0.5458493
• Log P: 0.8271987
• Molar Refractivity: 91.534 cm^3
• Polarizability: 34.196106 Å^3
• Polar Surface Area: 63.05 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: 0.38
• LOG S: -1.81
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5