2-{[(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol

• ChemBase ID: 512180
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: c1(cn(nc1)CC)CN(Cc1c(C)cccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccc1C)Cc1cnn(c1)CC)CO
• InChI: InChI=1S/C18H27N3O/c1-4-18(14-22)20(11-16-10-19-21(5-2)12-16)13-17-9-7-6-8-15(17)3/h6-10,12,18,22H,4-5,11,13-14H2,1-3H3
• InChIKey: RPPHMKYRBISSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol
• IUPAC Traditional name: 2-{[(1-ethylpyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol
• Synonyms: 2-[[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylbenzyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34456894
• LogD (pH = 7.4): 2.1022243
• Log P: 3.1862006
• Molar Refractivity: 103.1416 cm^3
• Polarizability: 35.299316 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -3.04
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 8