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

• ChemBase ID: 450002
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(ncc(c1)C1=CCN(Cc2oc(C(=O)NC)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC(=CC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-16-5-3-4-6-20(16)26-14-18(13-24-26)17-9-11-25(12-10-17)15-19-7-8-21(28-19)22(27)23-2/h3-9,13-14H,10-12,15H2,1-2H3,(H,23,27)
• InChIKey: UENBMIMLPXHUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-({4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)furan-2-carboxamide
• Synonyms: N-methyl-5-{[4-[1-(2-methylphenyl)-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): 1.138077
• LogD (pH = 7.4): 2.5573828
• Log P: 2.728697
• Molar Refractivity: 111.7287 cm^3
• Polarizability: 41.985283 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.44
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5