2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol

• ChemBase ID: 618898
• Molecular Formular: C17H27N3OS
• Molecular Mass: 321.48078
• Monoisotopic Mass: 321.1874835
• SMILES: c1([nH]nc(c1)CN(Cc1cscc1)C(CO)CC)C(C)(C)C
• Canonical SMILES: CCC(N(Cc1n[nH]c(c1)C(C)(C)C)Cc1cscc1)CO
• InChI: InChI=1S/C17H27N3OS/c1-5-15(11-21)20(9-13-6-7-22-12-13)10-14-8-16(19-18-14)17(2,3)4/h6-8,12,15,21H,5,9-11H2,1-4H3,(H,18,19)
• InChIKey: OTXDBBTWMXGSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• IUPAC Traditional name: 2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• Synonyms: 2-[[(5-tert-butyl-1H-pyrazol-3-yl)methyl](3-thienylmethyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.888047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8086497
• LogD (pH = 7.4): 3.3033433
• Log P: 3.5192664
• Molar Refractivity: 93.2628 cm^3
• Polarizability: 35.85376 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.58
• LOG S: -3.6
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 8