4-benzyl-3-{1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 317449
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)[C@H]2NC(=O)CC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H23N5O3/c25-16-7-6-15(20-16)18(26)23-10-8-14(9-11-23)17-21-22-19(27)24(17)12-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,20,25)(H,22,27)/t15-/m0/s1
• InChIKey: IXOLJOFYLYTMAV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-{1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-{1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-(1-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43548226
• LogD (pH = 7.4): 0.43511605
• Log P: 0.43548694
• Molar Refractivity: 98.1165 cm^3
• Polarizability: 37.62107 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.1
• LOG S: -1.41
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 4