3-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 434016
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H19N3O4S/c1-18-10-15(17-11-18)24(22,23)19-6-5-13(9-19)7-12-3-2-4-14(8-12)16(20)21/h2-4,8,10-11,13H,5-7,9H2,1H3,(H,20,21)
• InChIKey: QXQLDYLGDUUCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-{[1-(1-methylimidazol-4-ylsulfonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-({1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0670977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26676086
• LogD (pH = 7.4): -1.3991994
• Log P: 1.5162066
• Molar Refractivity: 90.1391 cm^3
• Polarizability: 34.661125 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.7
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4