3-[(dimethylamino)methyl]-N-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzamide

• ChemBase ID: 454453
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(NC(=O)c2cc(CN(C)C)ccc2)n(ncn1)C(C)C
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)Nc1ncnn1C(C)C)C
• InChI: InChI=1S/C15H21N5O/c1-11(2)20-15(16-10-17-20)18-14(21)13-7-5-6-12(8-13)9-19(3)4/h5-8,10-11H,9H2,1-4H3,(H,16,17,18,21)
• InChIKey: JNVVVEZKBXUZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-N-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]benzamide
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-N-(2-isopropyl-1,2,4-triazol-3-yl)benzamide
• Synonyms: 3-[(dimethylamino)methyl]-N-(1-isopropyl-1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46000087
• LogD (pH = 7.4): 1.313819
• Log P: 2.2055008
• Molar Refractivity: 96.8524 cm^3
• Polarizability: 31.358088 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: 1.22
• LOG S: -2.34
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5