5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 498313
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(C(=O)N(C2CC2)Cc2nccs2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N(C1CC1)Cc1nccs1)C)C(=O)C
• InChI: InChI=1S/C16H19N3O2S/c1-9-14(10(2)18-15(9)11(3)20)16(21)19(12-4-5-12)8-13-17-6-7-22-13/h6-7,12,18H,4-5,8H2,1-3H3
• InChIKey: SMLUKDAMNDUUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-N-cyclopropyl-2,4-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4635571
• LogD (pH = 7.4): 1.4637448
• Log P: 1.4637506
• Molar Refractivity: 86.519 cm^3
• Polarizability: 32.191658 Å^3
• Polar Surface Area: 66.06 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: 1.17
• LOG S: -3.46
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5