N-(1H-pyrazol-3-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase ID: 782136
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1n[nH]cc1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1n[nH]cc1)C
• InChI: InChI=1S/C21H30N4O2/c1-13(2)12-25-14(3)16(8-19(27)22-11-15-6-7-23-24-15)20-17(25)9-21(4,5)10-18(20)26/h6-7,13H,8-12H2,1-5H3,(H,22,27)(H,23,24)
• InChIKey: DGPCXWMEEMRBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-pyrazol-3-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC Traditional name: N-(1H-pyrazol-3-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• Synonyms: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1H-pyrazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.544261
• LogD (pH = 7.4): 2.5443192
• Log P: 2.5443199
• Molar Refractivity: 107.7356 cm^3
• Polarizability: 40.592384 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -4.25
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 6