5-{1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-2-yl}-N-(pyridin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 599533
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: N1(C(=O)CCn2nccc2)C(c2sc(C(=O)Nc3ncccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1ccccn1)CCn1cccn1
• InChI: InChI=1S/C20H21N5O2S/c26-19(9-14-24-12-4-11-22-24)25-13-3-5-15(25)16-7-8-17(28-16)20(27)23-18-6-1-2-10-21-18/h1-2,4,6-8,10-12,15H,3,5,9,13-14H2,(H,21,23,27)
• InChIKey: NDXNTWQSIYXIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidin-2-yl}-N-(pyridin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[3-(pyrazol-1-yl)propanoyl]pyrrolidin-2-yl}-N-(pyridin-2-yl)thiophene-2-carboxamide
• Synonyms: 5-{1-[3-(1H-pyrazol-1-yl)propanoyl]-2-pyrrolidinyl}-N-2-pyridinyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.000274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.459783
• LogD (pH = 7.4): 2.4604266
• Log P: 2.4605398
• Molar Refractivity: 119.5489 cm^3
• Polarizability: 40.51879 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -3.23
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6