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

• ChemBase ID: 325968
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(cn(nc1)C)C1=CCN(Cc2oc(C(=O)NC)cc2)CC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C16H20N4O2/c1-17-16(21)15-4-3-14(22-15)11-20-7-5-12(6-8-20)13-9-18-19(2)10-13/h3-5,9-10H,6-8,11H2,1-2H3,(H,17,21)
• InChIKey: QZKKPUZSIJAOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0544966
• LogD (pH = 7.4): 0.37871358
• Log P: 0.55731726
• Molar Refractivity: 97.2292 cm^3
• Polarizability: 31.724627 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -1.8
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4