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

• ChemBase ID: 406565
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ncn[nH]1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1ncn[nH]1)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)10-25-13(3)14(6-18(27)21-9-17-22-11-23-24-17)19-15(25)7-20(4,5)8-16(19)26/h11-12H,6-10H2,1-5H3,(H,21,27)(H,22,23,24)
• InChIKey: FLYQDRSYKOKIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,4-triazol-5-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-(2H-1,2,4-triazol-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-1,2,4-triazol-5-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.29106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8487405
• LogD (pH = 7.4): 1.7983507
• Log P: 1.8494949
• Molar Refractivity: 106.7589 cm^3
• Polarizability: 39.723602 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.48
• LOG S: -4.53
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5