2-[4-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)-3,5-dimethyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 585996
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(c(n(nc1C)CCO)C)CN(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)Cc1c(C)nn(c1C)CCO
• InChI: InChI=1S/C20H29N3O2/c1-4-25-19-9-5-17(6-10-19)13-22(18-7-8-18)14-20-15(2)21-23(11-12-24)16(20)3/h5-6,9-10,18,24H,4,7-8,11-14H2,1-3H3
• InChIKey: QILWKEYOINYMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)-3,5-dimethyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-({cyclopropyl[(4-ethoxyphenyl)methyl]amino}methyl)-3,5-dimethylpyrazol-1-yl]ethanol
• Synonyms: 2-(4-{[cyclopropyl(4-ethoxybenzyl)amino]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4002285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07878286
• LogD (pH = 7.4): 1.6836705
• Log P: 2.3725064
• Molar Refractivity: 112.5732 cm^3
• Polarizability: 38.833866 Å^3
• Polar Surface Area: 50.52 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: 2.41
• LOG S: -2.75
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 9