N-(4-cyanophenyl)-4-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]butanamide

• ChemBase ID: 418197
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(cn(nc1)C)C1=CCN(CC1)CCCC(=O)Nc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)CCCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C20H23N5O/c1-24-15-18(14-22-24)17-8-11-25(12-9-17)10-2-3-20(26)23-19-6-4-16(13-21)5-7-19/h4-8,14-15H,2-3,9-12H2,1H3,(H,23,26)
• InChIKey: DEYXJKIZFCQFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.895149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7316313
• LogD (pH = 7.4): 1.0318167
• Log P: 2.0723355
• Molar Refractivity: 115.911 cm^3
• Polarizability: 38.72121 Å^3
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.92
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 6