5-{1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 746901
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: C(=O)(N1C(c2sc(C(=O)N)cc2)CCC1)c1c(n2nccc2)cccc1
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C19H18N4O2S/c20-18(24)17-9-8-16(26-17)15-7-3-11-22(15)19(25)13-5-1-2-6-14(13)23-12-4-10-21-23/h1-2,4-6,8-10,12,15H,3,7,11H2,(H2,20,24)
• InChIKey: UQADHBXNVBQBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4429991
• LogD (pH = 7.4): 2.4430552
• Log P: 2.4430554
• Molar Refractivity: 100.8677 cm^3
• Polarizability: 37.989418 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.81
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4