2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase ID: 428840
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c12c(c(n(c1CCCC2=O)CCCC)C)CC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C21H29N5O2/c1-3-4-10-25-14(2)15(21-16(25)7-5-8-17(21)27)12-20(28)22-13-19-24-23-18-9-6-11-26(18)19/h3-13H2,1-2H3,(H,22,28)
• InChIKey: GFASUXDMJVNFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• Synonyms: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.346222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2188083
• LogD (pH = 7.4): 1.2191771
• Log P: 1.2191823
• Molar Refractivity: 110.4068 cm^3
• Polarizability: 40.69188 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.29
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 7