N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 717710
• Molecular Formular: C27H26N6O2S
• Molecular Mass: 498.59934
• Monoisotopic Mass: 498.1837951
• SMILES: n1(c(nnc1CNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C27H26N6O2S/c34-25-7-4-16-32(25)23-10-8-22(9-11-23)26(35)29-17-24-30-31-27(36-19-21-12-14-28-15-13-21)33(24)18-20-5-2-1-3-6-20/h1-3,5-6,8-15H,4,7,16-19H2,(H,29,35)
• InChIKey: WVNHZHNAFUZLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6467922
• LogD (pH = 7.4): 2.757039
• Log P: 2.7586985
• Molar Refractivity: 142.2643 cm^3
• Polarizability: 53.32578 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -6.29
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 9