2-{4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 385927
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(N2CCN(C(=O)CCc3n(ncc3)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C17H20N6O/c1-21-15(6-8-20-21)4-5-16(24)22-9-11-23(12-10-22)17-14(13-18)3-2-7-19-17/h2-3,6-8H,4-5,9-12H2,1H3
• InChIKey: NCGNFWYJWUFBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[3-(2-methylpyrazol-3-yl)propanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.85804987
• LogD (pH = 7.4): 0.85903454
• Log P: 0.8590471
• Molar Refractivity: 102.9439 cm^3
• Polarizability: 33.95269 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.16
• LOG S: -3.28
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 4