3-[1-(4-cyano-1-methyl-1H-pyrrol-2-yl)-N-(2-phenylethyl)formamido]propanamide

• ChemBase ID: 316308
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)N(CCc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C18H20N4O2/c1-21-13-15(12-19)11-16(21)18(24)22(10-8-17(20)23)9-7-14-5-3-2-4-6-14/h2-6,11,13H,7-10H2,1H3,(H2,20,23)
• InChIKey: IQBISCNNCWCZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-cyano-1-methyl-1H-pyrrol-2-yl)-N-(2-phenylethyl)formamido]propanamide
• IUPAC Traditional name: 3-[1-(4-cyano-1-methylpyrrol-2-yl)-N-(2-phenylethyl)formamido]propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-4-cyano-1-methyl-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.229484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2720834
• LogD (pH = 7.4): 1.2720835
• Log P: 1.2720835
• Molar Refractivity: 92.1582 cm^3
• Polarizability: 34.4835 Å^3
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.27
• LOG S: -2.91
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 7