1,5-dimethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 724260
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2c(n(c(c2)C#N)C)C)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-16(11-17(12-21)24(14)2)13-25-10-6-9-18(25)20-22-19(23-26-20)15-7-4-3-5-8-15/h3-5,7-8,11,18H,6,9-10,13H2,1-2H3
• InChIKey: GHDDJVVSRBGHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1,5-dimethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1,5-dimethyl-4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8093685
• LogD (pH = 7.4): 3.3868108
• Log P: 3.6682227
• Molar Refractivity: 112.2581 cm^3
• Polarizability: 38.375206 Å^3
• Polar Surface Area: 70.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -3.49
• Polar Surface Area: 70.88 Å^2
• Rotatable Bonds: 4