3-(1-propyl-1H-1,3-benzodiazol-5-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase ID: 313836
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc2ncn(c2cc1)CCC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H25N5O3S/c1-2-8-21-13-19-15-12-14(5-6-16(15)21)20-17(23)18-7-11-26(24,25)22-9-3-4-10-22/h5-6,12-13H,2-4,7-11H2,1H3,(H2,18,20,23)
• InChIKey: VPENLRXQSSNRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-propyl-1H-1,3-benzodiazol-5-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC Traditional name: 3-(1-propyl-1,3-benzodiazol-5-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• Synonyms: N-(1-propyl-1H-benzimidazol-5-yl)-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50934684
• LogD (pH = 7.4): 0.78337604
• Log P: 0.7889157
• Molar Refractivity: 101.1303 cm^3
• Polarizability: 39.9086 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.46
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6