N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase ID: 589471
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCCn2nc(nc2C)C)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCCCn1nc(nc1C)C)C
• InChI: InChI=1S/C20H26N6O/c1-14-12-15(2)26(23-14)13-18-6-8-19(9-7-18)20(27)21-10-5-11-25-17(4)22-16(3)24-25/h6-9,12H,5,10-11,13H2,1-4H3,(H,21,27)
• InChIKey: KQJXBLZLSOZACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6963058
• LogD (pH = 7.4): 1.6999755
• Log P: 1.7000225
• Molar Refractivity: 129.3873 cm^3
• Polarizability: 39.419624 Å^3
• Polar Surface Area: 77.63 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: 1.29
• LOG S: -2.97
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7