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

• ChemBase ID: 600598
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c12c(n(c(c1CC(=O)NCc1nnc([nH]1)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nnc([nH]1)C
• InChI: InChI=1S/C20H29N5O2/c1-6-7-25-12(2)14(19-15(25)9-20(4,5)10-16(19)26)8-18(27)21-11-17-22-13(3)23-24-17/h6-11H2,1-5H3,(H,21,27)(H,22,23,24)
• InChIKey: YSEVBANVBDEWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.32806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91029054
• LogD (pH = 7.4): 0.9105414
• Log P: 0.9110007
• Molar Refractivity: 107.0375 cm^3
• Polarizability: 39.656483 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: 1.58
• LOG S: -5.24
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4