N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase ID: 853867
• Molecular Formular: C23H26N4O2S
• Molecular Mass: 422.54314
• Monoisotopic Mass: 422.17764709
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1sccc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1cnn(c1)Cc1ccccc1)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C23H26N4O2S/c28-21(8-10-23(11-9-22(29)26-23)13-20-7-4-12-30-20)24-14-19-15-25-27(17-19)16-18-5-2-1-3-6-18/h1-7,12,15,17H,8-11,13-14,16H2,(H,24,28)(H,26,29)
• InChIKey: OWOZNYCVUIAZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.849863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6270711
• LogD (pH = 7.4): 2.6271381
• Log P: 2.627139
• Molar Refractivity: 128.5721 cm^3
• Polarizability: 45.00082 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -4.09
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9