4-cyano-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 689300
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NC(C(C)(C)C)Cn1cncc1)C
• InChI: InChI=1S/C16H21N5O/c1-16(2,3)14(10-21-6-5-18-11-21)19-15(22)13-7-12(8-17)9-20(13)4/h5-7,9,11,14H,10H2,1-4H3,(H,19,22)
• InChIKey: RTHXSUHNPAXTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-cyano-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methylpyrrole-2-carboxamide
• Synonyms: 4-cyano-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-methyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.244263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1847707
• LogD (pH = 7.4): 1.6491418
• Log P: 1.7162176
• Molar Refractivity: 85.0407 cm^3
• Polarizability: 31.93255 Å^3
• Polar Surface Area: 75.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.09
• Polar Surface Area: 75.64 Å^2
• Rotatable Bonds: 5