5-{[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase ID: 849098
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1CC=C(c2cn(nc2)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCC(=CC1)c1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-25(2)23(28)22-9-8-21(29-22)17-26-12-10-19(11-13-26)20-14-24-27(16-20)15-18-6-4-3-5-7-18/h3-10,14,16H,11-13,15,17H2,1-2H3
• InChIKey: SSTUZYSBEIHWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC Traditional name: 5-{[4-(1-benzylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• Synonyms: 5-{[4-(1-benzyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-N,N-dimethyl-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8995139
• LogD (pH = 7.4): 2.3289032
• Log P: 2.5054665
• Molar Refractivity: 126.7385 cm^3
• Polarizability: 43.14597 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.75
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 6