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

• ChemBase ID: 779585
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2C
• InChI: InChI=1S/C20H25N5O2/c1-4-25-18(21-22-20(25)27)14-8-10-24(11-9-14)19(26)17-12-15-13(2)6-5-7-16(15)23(17)3/h5-7,12,14H,4,8-11H2,1-3H3,(H,22,27)
• InChIKey: NWUMEPPSEJSIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.509678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3441768
• LogD (pH = 7.4): 2.343869
• Log P: 2.3441808
• Molar Refractivity: 104.3808 cm^3
• Polarizability: 40.08169 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.83