3-[1-(2,7,8-trimethylquinoline-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 384903
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1([nH]c(=O)[nH]n1)C1N(C(=O)c2c3c(nc(c2)C)c(c(cc3)C)C)CCC1
• Canonical SMILES: Cc1cc(C(=O)N2CCCC2c2n[nH]c(=O)[nH]2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C19H21N5O2/c1-10-6-7-13-14(9-11(2)20-16(13)12(10)3)18(25)24-8-4-5-15(24)17-21-19(26)23-22-17/h6-7,9,15H,4-5,8H2,1-3H3,(H2,21,22,23,26)
• InChIKey: XSLLAAJXVWGGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,7,8-trimethylquinoline-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(2,7,8-trimethylquinoline-4-carbonyl)pyrrolidin-2-yl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(2,7,8-trimethyl-4-quinolinyl)carbonyl]-2-pyrrolidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.376126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3369634
• LogD (pH = 7.4): 2.3060348
• Log P: 2.3463302
• Molar Refractivity: 97.4178 cm^3
• Polarizability: 37.734055 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -3.21
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 2