2-({[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide

• ChemBase ID: 470739
• Molecular Formular: C15H24N6O
• Molecular Mass: 304.39066
• Monoisotopic Mass: 304.20115942
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(C(C(=O)N(C)C)C)C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C15H24N6O/c1-11-7-14(8-19(6)13(3)15(22)18(4)5)12(2)21(11)20-9-16-17-10-20/h7,9-10,13H,8H2,1-6H3
• InChIKey: ZFDQAALHYVJBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• IUPAC Traditional name: 2-({[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• Synonyms: N~2~-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-N~1~,N~1~,N~2~-trimethylalaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9561858
• LogD (pH = 7.4): -1.3015851
• Log P: -0.92227715
• Molar Refractivity: 92.3034 cm^3
• Polarizability: 32.704807 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -2.48
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 5