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

• ChemBase ID: 325822
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1occc1)C(CO)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(CO)CC)Cc1ccco1)C
• InChI: InChI=1S/C17H25N3O2/c1-4-8-20-11-15(14(3)18-20)10-19(16(5-2)13-21)12-17-7-6-9-22-17/h4,6-7,9,11,16,21H,1,5,8,10,12-13H2,2-3H3
• InChIKey: WBBBTGOJVUJJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.006423649
• LogD (pH = 7.4): 1.7166338
• Log P: 2.2388377
• Molar Refractivity: 99.4969 cm^3
• Polarizability: 33.825714 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -2.37
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 9