2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol

• ChemBase ID: 727826
• Molecular Formular: C17H25N3OS
• Molecular Mass: 319.4649
• Monoisotopic Mass: 319.17183344
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(CO)CC)Cc1cscc1)C
• InChI: InChI=1S/C17H25N3OS/c1-4-7-20-11-16(14(3)18-20)10-19(17(5-2)12-21)9-15-6-8-22-13-15/h4,6,8,11,13,17,21H,1,5,7,9-10,12H2,2-3H3
• InChIKey: TVVKSARWAPTUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• IUPAC Traditional name: 2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• Synonyms: 2-[[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl](3-thienylmethyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42868993
• LogD (pH = 7.4): 2.1988862
• Log P: 2.959033
• Molar Refractivity: 104.2118 cm^3
• Polarizability: 35.610523 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -3.08
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 9