6-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol

• ChemBase ID: 746418
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CNC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NCc1c[nH]nc1c1ccc(c(c1)C)C)CCCC(O)(C)C
• InChI: InChI=1S/C20H31N3O/c1-14-8-9-17(11-15(14)2)19-18(13-22-23-19)12-21-16(3)7-6-10-20(4,5)24/h8-9,11,13,16,21,24H,6-7,10,12H2,1-5H3,(H,22,23)
• InChIKey: YFAQXHGTSZPHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol
• IUPAC Traditional name: 6-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol
• Synonyms: 6-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2-methyl-2-heptanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510388
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1301988
• LogD (pH = 7.4): 1.9360554
• Log P: 4.3412127
• Molar Refractivity: 101.7191 cm^3
• Polarizability: 40.389782 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.5
• LOG S: -4.03
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 8