2-methyl-4-[4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]but-3-yn-2-ol

• ChemBase ID: 597325
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: n1(c(c(cn1)C(NCc1ccc(C#CC(O)(C)C)cc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H27N3O/c1-18(23-17-26-27(19(23)2)22-8-6-5-7-9-22)25-16-21-12-10-20(11-13-21)14-15-24(3,4)28/h5-13,17-18,25,28H,16H2,1-4H3
• InChIKey: MDHHYZPBUVPWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-[4-({[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amino}methyl)phenyl]but-3-yn-2-ol
• Synonyms: 2-methyl-4-[4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.508195
• LogD (pH = 7.4): 3.156653
• Log P: 4.3616686
• Molar Refractivity: 113.3536 cm^3
• Polarizability: 44.58533 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -6.47
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7