2-(5-amino-1-methyl-1H-pyrazol-4-yl)-6-methoxy-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 322279
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(c(n(nc1)C)N)c1c(C(=O)N(C(C)C)C(C)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1C(=O)N(C(C)C)C(C)C)c1cnn(c1N)C
• InChI: InChI=1S/C18H26N4O2/c1-11(2)22(12(3)4)18(23)16-13(8-7-9-15(16)24-6)14-10-20-21(5)17(14)19/h7-12H,19H2,1-6H3
• InChIKey: KOZYZTJQWWDZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1-methyl-1H-pyrazol-4-yl)-6-methoxy-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 2-(5-amino-1-methylpyrazol-4-yl)-N,N-diisopropyl-6-methoxybenzamide
• Synonyms: 2-(5-amino-1-methyl-1H-pyrazol-4-yl)-N,N-diisopropyl-6-methoxybenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -2.72
• Polar Surface Area: 73.38 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9942143
• LogD (pH = 7.4): 1.9957637
• Log P: 1.9957834
• Molar Refractivity: 107.7211 cm^3
• Polarizability: 37.383835 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5