4-cyano-N-(3-ethoxy-2-hydroxypropyl)-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 544239
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCC(O)COCC
• Canonical SMILES: Cn1cc(cc1C(=O)NCC(COCC)O)C#N
• InChI: InChI=1S/C12H17N3O3/c1-3-18-8-10(16)6-14-12(17)11-4-9(5-13)7-15(11)2/h4,7,10,16H,3,6,8H2,1-2H3,(H,14,17)
• InChIKey: CKTWRPYMGMEQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-(3-ethoxy-2-hydroxypropyl)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-cyano-N-(3-ethoxy-2-hydroxypropyl)-1-methylpyrrole-2-carboxamide
• Synonyms: 4-cyano-N-(3-ethoxy-2-hydroxypropyl)-1-methyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1932829
• LogD (pH = 7.4): -0.19328293
• Log P: -0.19328283
• Molar Refractivity: 67.0423 cm^3
• Polarizability: 25.050331 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -1.77
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 6