1-ethyl-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 626356
• Molecular Formular: C17H20N4
• Molecular Mass: 280.3675
• Monoisotopic Mass: 280.16879666
• SMILES: c1(cn(c(c1)C#N)CC)CN1C(c2ncccc2)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H20N4/c1-2-20-12-14(10-15(20)11-18)13-21-9-5-7-17(21)16-6-3-4-8-19-16/h3-4,6,8,10,12,17H,2,5,7,9,13H2,1H3
• InChIKey: YJZVSNDDXNBXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[2-(2-pyridinyl)-1-pyrrolidinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8222554
• LogD (pH = 7.4): 2.331011
• Log P: 2.5571344
• Molar Refractivity: 83.8237 cm^3
• Polarizability: 32.176403 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.21
• LOG S: -0.23
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4