propyl 2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetate

• ChemBase ID: 694178
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1(cn(nc1)C)C1=CCN(CC(=O)OCCC)CC1
• Canonical SMILES: CCCOC(=O)CN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C14H21N3O2/c1-3-8-19-14(18)11-17-6-4-12(5-7-17)13-9-15-16(2)10-13/h4,9-10H,3,5-8,11H2,1-2H3
• InChIKey: RRGJVIJSLIYJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetate
• IUPAC Traditional name: propyl 2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetate
• Synonyms: propyl [4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77874404
• LogD (pH = 7.4): 1.26971
• Log P: 1.2814877
• Molar Refractivity: 86.4994 cm^3
• Polarizability: 28.70889 Å^3
• Polar Surface Area: 47.36 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: 1.99
• LOG S: -1.81
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6