2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 452163
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1(nc(cc1C)C)C(CNCC(=O)Nc1c(C(C)C)cccc1C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CNCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C20H30N4O/c1-13(2)18-9-7-8-14(3)20(18)22-19(25)12-21-11-17(6)24-16(5)10-15(4)23-24/h7-10,13,17,21H,11-12H2,1-6H3,(H,22,25)
• InChIKey: XSCPLNHAXXKMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-{[2-(3,5-dimethylpyrazol-1-yl)propyl]amino}-N-(2-isopropyl-6-methylphenyl)acetamide
• Synonyms: 2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}-N-(2-isopropyl-6-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.660748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6605319
• LogD (pH = 7.4): 2.3407485
• Log P: 3.4549248
• Molar Refractivity: 115.4397 cm^3
• Polarizability: 39.320465 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -3.63
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7