N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 604113
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC(Oc1cc(CN(Cc2cocc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC(CNC(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C22H28N4O3/c1-16-10-21(26(4)24-16)22(27)23-12-17(2)29-20-7-5-6-18(11-20)13-25(3)14-19-8-9-28-15-19/h5-11,15,17H,12-14H2,1-4H3,(H,23,27)
• InChIKey: UCTKVCPNLILOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propyl]-2,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-[2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.105054386
• LogD (pH = 7.4): 1.8386091
• Log P: 2.3935335
• Molar Refractivity: 124.0452 cm^3
• Polarizability: 42.801506 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.44
• LOG S: -4.08
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 9