N-(trimethyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-isoindole-2-carboxamide

• ChemBase ID: 678982
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H18N4O/c1-10-14(11(2)18(3)17-10)16-15(20)19-8-12-6-4-5-7-13(12)9-19/h4-7H,8-9H2,1-3H3,(H,16,20)
• InChIKey: LSUFFOSPGFRXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(trimethyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: N-(trimethylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxamide
• Synonyms: N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1,3-dihydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.273826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5585195
• LogD (pH = 7.4): 1.5591903
• Log P: 1.5592548
• Molar Refractivity: 91.2029 cm^3
• Polarizability: 29.13925 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.6
• LOG S: -2.54
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 1