N-(4-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenyl)acetamide

• ChemBase ID: 795266
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1ccc(NC(=O)C)cc1)C(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H28N4O/c1-13(2)23(12-19-14(3)21-22(6)15(19)4)11-17-7-9-18(10-8-17)20-16(5)24/h7-10,13H,11-12H2,1-6H3,(H,20,24)
• InChIKey: VTOMADPLODFXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenyl)acetamide
• IUPAC Traditional name: N-[4-({isopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)phenyl]acetamide
• Synonyms: N-[4-({isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45823622
• LogD (pH = 7.4): 1.2949778
• Log P: 2.4090006
• Molar Refractivity: 111.8883 cm^3
• Polarizability: 37.625237 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.44
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6