2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

• ChemBase ID: 837498
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1cnn(c1)CCCNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCCn1ncnc1)C
• InChI: InChI=1S/C16H23N5O/c1-13-5-7-14(8-6-13)15(20(2)3)16(22)18-9-4-10-21-12-17-11-19-21/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,18,22)
• InChIKey: KHZHISKWZDOWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.272114
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7382667
• LogD (pH = 7.4): 0.84656084
• Log P: 1.137758
• Molar Refractivity: 99.2226 cm^3
• Polarizability: 33.233074 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.17
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7