N-({1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 827178
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1cnn(CC(=O)NCC2CN(Cc3c(cc(cc3)C)C)CC2)c1
• Canonical SMILES: O=C(Cn1cncn1)NCC1CCN(C1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C18H25N5O/c1-14-3-4-17(15(2)7-14)10-22-6-5-16(9-22)8-20-18(24)11-23-13-19-12-21-23/h3-4,7,12-13,16H,5-6,8-11H2,1-2H3,(H,20,24)
• InChIKey: KEWBYAUZOHFTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-({1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-{[1-(2,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.19615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.880767
• LogD (pH = 7.4): -0.45261052
• Log P: 1.4450139
• Molar Refractivity: 107.2033 cm^3
• Polarizability: 36.112026 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.27
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6