N-(1H-1,3-benzodiazol-2-yl)-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 635385
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)c1sc(C2N(C(=O)CC)CCC2)cc1
• Canonical SMILES: CCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c1-2-17(24)23-11-5-8-14(23)15-9-10-16(26-15)18(25)22-19-20-12-6-3-4-7-13(12)21-19/h3-4,6-7,9-10,14H,2,5,8,11H2,1H3,(H2,20,21,22,25)
• InChIKey: BNFXPLXFXODDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-1H-benzimidazol-2-yl-5-(1-propionyl-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.986935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.414913
• LogD (pH = 7.4): 3.414358
• Log P: 3.4153512
• Molar Refractivity: 101.3013 cm^3
• Polarizability: 39.2995 Å^3
• Polar Surface Area: 78.09 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: 2.01
• LOG S: -3.6
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4