2-{4-[1-(pent-2-yn-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}pyridine

• ChemBase ID: 316176
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: n1(ncc(c1)C1=CCN(CC1)CC#CCC)c1ncccc1
• Canonical SMILES: CCC#CCN1CCC(=CC1)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C18H20N4/c1-2-3-6-11-21-12-8-16(9-13-21)17-14-20-22(15-17)18-7-4-5-10-19-18/h4-5,7-8,10,14-15H,2,9,11-13H2,1H3
• InChIKey: MPMJTXARNJFZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(pent-2-yn-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}pyridine
• IUPAC Traditional name: 2-{4-[1-(pent-2-yn-1-yl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}pyridine
• Synonyms: 2-[4-(1-pent-2-yn-1-yl-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4238706
• LogD (pH = 7.4): 3.0194345
• Log P: 3.3221054
• Molar Refractivity: 91.67 cm^3
• Polarizability: 33.80326 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.71
• LOG S: -3.5
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5