(butan-2-yl)[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)amine

• ChemBase ID: 553993
• Molecular Formular: C19H25N3
• Molecular Mass: 295.4219
• Monoisotopic Mass: 295.20484782
• SMILES: c1(n(nc(c1)C)C)CN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cc(nn1C)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3/c1-5-17(3)22(15-19-14-16(2)20-21(19)4)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14,17H,5,13,15H2,1-4H3
• InChIKey: SCHFRVUQPTZIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)amine
• IUPAC Traditional name: [(2,5-dimethylpyrazol-3-yl)methyl](3-phenylprop-2-yn-1-yl)sec-butylamine
• Synonyms: N-(sec-butyl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-phenylprop-2-yn-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9656359
• LogD (pH = 7.4): 3.5726264
• Log P: 3.8880963
• Molar Refractivity: 101.909 cm^3
• Polarizability: 35.441845 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.44
• LOG S: -3.29
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7