5-{1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 540961
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C19H18N4O2S/c20-18(24)17-7-6-16(26-17)15-5-2-8-23(15)19(25)13-4-1-3-12(9-13)14-10-21-22-11-14/h1,3-4,6-7,9-11,15H,2,5,8H2,(H2,20,24)(H,21,22)
• InChIKey: XGIMYDAEGRLURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: 5-{1-[3-(1H-pyrazol-4-yl)benzoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.453912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3085635
• LogD (pH = 7.4): 2.3086455
• Log P: 2.3086464
• Molar Refractivity: 101.3296 cm^3
• Polarizability: 38.650665 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -3.46
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 4