2-({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(pyridin-3-ylmethyl)amino)butan-1-ol

• ChemBase ID: 843083
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: n1(nccc1)Cc1cc(CN(Cc2cnccc2)C(CO)CC)ccc1
• Canonical SMILES: CCC(N(Cc1cccnc1)Cc1cccc(c1)Cn1cccn1)CO
• InChI: InChI=1S/C21H26N4O/c1-2-21(17-26)24(15-20-8-4-9-22-13-20)14-18-6-3-7-19(12-18)16-25-11-5-10-23-25/h3-13,21,26H,2,14-17H2,1H3
• InChIKey: YMFBAHCLJPZVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(pyridin-3-ylmethyl)amino)butan-1-ol
• IUPAC Traditional name: 2-({[3-(pyrazol-1-ylmethyl)phenyl]methyl}(pyridin-3-ylmethyl)amino)butan-1-ol
• Synonyms: 2-[[3-(1H-pyrazol-1-ylmethyl)benzyl](pyridin-3-ylmethyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.047503043
• LogD (pH = 7.4): 1.7054307
• Log P: 2.8227718
• Molar Refractivity: 115.8075 cm^3
• Polarizability: 40.387234 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -1.5
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 9