N-(furan-2-ylmethyl)-3-{4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}propanamide

• ChemBase ID: 530168
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1(ncc(c1)C1=CCN(CCC(=O)NCc2occc2)CC1)C(C)C
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCC(=CC1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-15(2)23-14-17(12-21-23)16-5-8-22(9-6-16)10-7-19(24)20-13-18-4-3-11-25-18/h3-5,11-12,14-15H,6-10,13H2,1-2H3,(H,20,24)
• InChIKey: VSBJXXXHEIQJIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-{4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-[4-(1-isopropylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
• Synonyms: N-(2-furylmethyl)-3-[4-(1-isopropyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.592848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2291245
• LogD (pH = 7.4): 0.5437339
• Log P: 1.4681122
• Molar Refractivity: 110.0469 cm^3
• Polarizability: 37.448868 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.67
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7