6-({[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol

• ChemBase ID: 330360
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CNC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NCc1c[nH]nc1c1ccc2c(c1)OCO2)CCCC(O)(C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(5-4-8-19(2,3)23)20-10-15-11-21-22-18(15)14-6-7-16-17(9-14)25-12-24-16/h6-7,9,11,13,20,23H,4-5,8,10,12H2,1-3H3,(H,21,22)
• InChIKey: HDTWVKAEECRVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol
• IUPAC Traditional name: 6-({[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)-2-methylheptan-2-ol
• Synonyms: 6-({[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}amino)-2-methyl-2-heptanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479659
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.27339208
• LogD (pH = 7.4): 0.5326216
• Log P: 2.9376035
• Molar Refractivity: 97.4036 cm^3
• Polarizability: 39.2644 Å^3
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.13
• LOG S: -2.69
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 8