4-ethyl-3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 379384
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cc3c([nH]cc3)cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H23N5O2/c1-3-24-17(21-22(2)19(24)26)15-5-4-10-23(12-15)18(25)14-6-7-16-13(11-14)8-9-20-16/h6-9,11,15,20H,3-5,10,12H2,1-2H3
• InChIKey: OJRRHFSAZKLGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-[1-(1H-indol-5-ylcarbonyl)piperidin-3-yl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0666656
• LogD (pH = 7.4): 2.0666656
• Log P: 2.0666656
• Molar Refractivity: 99.3081 cm^3
• Polarizability: 38.39192 Å^3
• Polar Surface Area: 72.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.81
• LOG S: -2.4
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 3