5-acetyl-2,4-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrrole-3-carboxamide

• ChemBase ID: 776381
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C18H19N5O2/c1-11-16(12(2)22-17(11)13(3)24)18(25)20-8-14-6-4-5-7-15(14)23-10-19-9-21-23/h4-7,9-10,22H,8H2,1-3H3,(H,20,25)
• InChIKey: HEIUWTGVLUNHML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2,4-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-2,4-dimethyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-2,4-dimethyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.441752
• LogD (pH = 7.4): 1.4418187
• Log P: 1.4418496
• Molar Refractivity: 97.4115 cm^3
• Polarizability: 35.77241 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.29
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5