6-[4-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 779217
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C18H19N5O/c19-12-14-3-6-17(20-13-14)21-8-10-22(11-9-21)18(24)16-2-1-7-23(16)15-4-5-15/h1-3,6-7,13,15H,4-5,8-11H2
• InChIKey: AAOYHKKHOSREHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[4-(1-cyclopropylpyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 6-{4-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9310454
• LogD (pH = 7.4): 1.9314796
• Log P: 1.9314852
• Molar Refractivity: 92.1008 cm^3
• Polarizability: 33.90154 Å^3
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.18
• LOG S: -2.96
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 3