4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-1-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 528116
• Molecular Formular: C20H20ClN5O2
• Molecular Mass: 397.8581
• Monoisotopic Mass: 397.13055259
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C20H20ClN5O2/c21-15-6-8-17(9-7-15)26-20(28)25(13-18(27)24-11-10-16(22)12-24)19(23-26)14-4-2-1-3-5-14/h1-9,16H,10-13,22H2
• InChIKey: RWYKIADNTOVZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-1-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-one
• Synonyms: 4-[2-(3-amino-1-pyrrolidinyl)-2-oxoethyl]-2-(4-chlorophenyl)-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.16044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7017229
• LogD (pH = 7.4): 0.3284941
• Log P: 2.273282
• Molar Refractivity: 106.4285 cm^3
• Polarizability: 40.85601 Å^3
• Polar Surface Area: 82.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -3.12
• Polar Surface Area: 86.15 Å^2
• Rotatable Bonds: 4