N-(4-cyano-2-ethylphenyl)-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide

• ChemBase ID: 730748
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H21N5O2/c1-2-15-12-14(13-20)5-6-16(15)22-19(26)24-10-8-23(9-11-24)18(25)17-4-3-7-21-17/h3-7,12,21H,2,8-11H2,1H3,(H,22,26)
• InChIKey: BFHGTDNVWYWZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-2-ethylphenyl)-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(4-cyano-2-ethylphenyl)-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
• Synonyms: N-(4-cyano-2-ethylphenyl)-4-(1H-pyrrol-2-ylcarbonyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 0.0
• LOG S: -3.34

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.105871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0669227
• LogD (pH = 7.4): 2.0669217
• Log P: 2.0669227
• Molar Refractivity: 100.383 cm^3
• Polarizability: 36.73214 Å^3
• Polar Surface Area: 92.23 Å^2