3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase ID: 748356
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1cc(C(=O)NCc2n(ccn2)CC)ccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)c1cccc(c1)S(=O)(=O)N1CCC(C1)N
• InChI: InChI=1S/C17H23N5O3S/c1-2-21-9-7-19-16(21)11-20-17(23)13-4-3-5-15(10-13)26(24,25)22-8-6-14(18)12-22/h3-5,7,9-10,14H,2,6,8,11-12,18H2,1H3,(H,20,23)
• InChIKey: MRNWWYVTIDZXHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-(3-aminopyrrolidin-1-ylsulfonyl)-N-[(1-ethylimidazol-2-yl)methyl]benzamide
• Synonyms: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9968932
• LogD (pH = 7.4): -2.4236028
• Log P: -0.4881833
• Molar Refractivity: 99.0405 cm^3
• Polarizability: 38.493286 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.39
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5