[(5-tert-butyl-1H-pyrazol-3-yl)methyl](propyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 635354
• Molecular Formular: C17H26N4
• Molecular Mass: 286.41514
• Monoisotopic Mass: 286.21574685
• SMILES: c1([nH]nc(c1)CN(Cc1cnccc1)CCC)C(C)(C)C
• Canonical SMILES: CCCN(Cc1n[nH]c(c1)C(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C17H26N4/c1-5-9-21(12-14-7-6-8-18-11-14)13-15-10-16(20-19-15)17(2,3)4/h6-8,10-11H,5,9,12-13H2,1-4H3,(H,19,20)
• InChIKey: APGPFZKVYCSSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](propyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](propyl)(pyridin-3-ylmethyl)amine
• Synonyms: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5489092
• LogD (pH = 7.4): 2.9761832
• Log P: 3.1514869
• Molar Refractivity: 88.0376 cm^3
• Polarizability: 33.864338 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -1.54
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7