4-chloro-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase ID: 398297
• Molecular Formular: C13H17ClN4O
• Molecular Mass: 280.75328
• Monoisotopic Mass: 280.10908886
• SMILES: c1(C(=O)N(Cc2cn(nc2)C(C)C)C)cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C13H17ClN4O/c1-9(2)18-8-10(5-16-18)7-17(3)13(19)12-4-11(14)6-15-12/h4-6,8-9,15H,7H2,1-3H3
• InChIKey: DGWFKOCCSSTRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
• Synonyms: 4-chloro-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8008138
• LogD (pH = 7.4): 1.8008755
• Log P: 1.8008844
• Molar Refractivity: 87.0543 cm^3
• Polarizability: 28.316706 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.0
• LOG S: -2.56
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4