5-(5-cyclopropaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-ethoxy-1-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 223072
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CC2)c3)c(c(cn1C)C(=O)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CC1)C)C(=O)N
• InChI: InChI=1S/C20H23N5O3/c1-4-28-17-13(18(21)26)10-24(2)16(17)19-23-14-9-12(7-8-15(14)25(19)3)22-20(27)11-5-6-11/h7-11H,4-6H2,1-3H3,(H2,21,26)(H,22,27)
• InChIKey: VFVCBWKZDNEJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-cyclopropaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-ethoxy-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-cyclopropaneamido-1-methyl-1,3-benzodiazol-2-yl)-4-ethoxy-1-methylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278982
• PubChem CID: 45490674

CALCULATED PROPERTIES

• Acid pKa: 12.864941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7631489
• LogD (pH = 7.4): 1.798327
• Log P: 1.7987952
• Molar Refractivity: 117.0522 cm^3
• Polarizability: 41.165554 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds