5-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide

• ChemBase ID: 416799
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C(c2sc(C(=O)Nc3cnccc3)cc2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCCC1c1ccc(s1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C19H19N5O2S/c1-12-10-21-17(22-12)19(26)24-9-3-5-14(24)15-6-7-16(27-15)18(25)23-13-4-2-8-20-11-13/h2,4,6-8,10-11,14H,3,5,9H2,1H3,(H,21,22)(H,23,25)
• InChIKey: URYNSFFVUHNRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• Synonyms: 5-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2-pyrrolidinyl}-N-3-pyridinyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.122112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7420602
• LogD (pH = 7.4): 1.7707884
• Log P: 1.7712541
• Molar Refractivity: 103.8277 cm^3
• Polarizability: 38.415253 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.49
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4