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

• ChemBase ID: 648755
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1([nH]nc(c1)CN(Cc1ccc(C#CCO)cc1)C)C1CC1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H21N3O/c1-21(13-17-11-18(20-19-17)16-8-9-16)12-15-6-4-14(5-7-15)3-2-10-22/h4-7,11,16,22H,8-10,12-13H2,1H3,(H,19,20)
• InChIKey: KIBMUPWUUMEQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.794073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8133824
• LogD (pH = 7.4): 2.1993618
• Log P: 2.3545964
• Molar Refractivity: 87.1694 cm^3
• Polarizability: 33.53196 Å^3
• Polar Surface Area: 52.15 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: 3.1
• LOG S: -2.99
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 7