(2E)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(pyridin-4-yl)prop-2-en-1-one

• ChemBase ID: 380007
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c(cn[nH]1)CC)C1CCN(C(=O)/C=C/c2ccncc2)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)/C=C/c1ccncc1
• InChI: InChI=1S/C18H22N4O/c1-2-15-13-20-21-18(15)16-7-11-22(12-8-16)17(23)4-3-14-5-9-19-10-6-14/h3-6,9-10,13,16H,2,7-8,11-12H2,1H3,(H,20,21)/b4-3+
• InChIKey: KMSAWBOMIQJSRM-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(pyridin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(pyridin-4-yl)prop-2-en-1-one
• Synonyms: 4-{(1E)-3-[4-(4-ethyl-1H-pyrazol-5-yl)-1-piperidinyl]-3-oxo-1-propen-1-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8041056
• LogD (pH = 7.4): 1.93225
• Log P: 1.934234
• Molar Refractivity: 92.5883 cm^3
• Polarizability: 34.476604 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -4.77
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3