1-ethyl-N,2,5-trimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrrole-3-carboxamide

• ChemBase ID: 861785
• Molecular Formular: C17H25N3OS
• Molecular Mass: 319.4649
• Monoisotopic Mass: 319.17183344
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H25N3OS/c1-7-20-12(4)8-15(13(20)5)17(21)19(6)9-14-10-22-16(18-14)11(2)3/h8,10-11H,7,9H2,1-6H3
• InChIKey: NBEXRRZQPIPQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N,2,5-trimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2,5-trimethylpyrrole-3-carboxamide
• Synonyms: 1-ethyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,2,5-trimethyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1614594
• LogD (pH = 7.4): 3.1620462
• Log P: 3.1620536
• Molar Refractivity: 92.5742 cm^3
• Polarizability: 34.498726 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.42
• LOG S: -3.6
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5