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

• ChemBase ID: 617014
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(nc(c(c1C)CC(=O)NCCCn1nc(nc1C)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C20H26N6O/c1-14-19(15(2)26(23-14)18-9-6-5-7-10-18)13-20(27)21-11-8-12-25-17(4)22-16(3)24-25/h5-7,9-10H,8,11-13H2,1-4H3,(H,21,27)
• InChIKey: YHKWENDBNIFMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.475441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7003925
• LogD (pH = 7.4): 1.7022219
• Log P: 1.7022452
• Molar Refractivity: 118.2844 cm^3
• Polarizability: 40.385925 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: 1.31
• LOG S: -2.99
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7