N-[3-(1H-imidazol-1-yl)propyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 576703
• Molecular Formular: C23H29N5O3S2
• Molecular Mass: 487.63806
• Monoisotopic Mass: 487.17118181
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1sc(cc1)C)N1CCCC1
• Canonical SMILES: Cc1ccc(s1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C23H29N5O3S2/c1-18-5-6-21(32-18)16-26-20-13-19(23(29)25-7-4-9-27-12-8-24-17-27)14-22(15-20)33(30,31)28-10-2-3-11-28/h5-6,8,12-15,17,26H,2-4,7,9-11,16H2,1H3,(H,25,29)
• InChIKey: OSXBZLBANPRAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-{[(5-methylthiophen-2-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-3-{[(5-methyl-2-thienyl)methyl]amino}-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.128156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6967449
• LogD (pH = 7.4): 2.1609566
• Log P: 2.2296226
• Molar Refractivity: 133.0839 cm^3
• Polarizability: 50.037197 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.81
• LOG S: -6.93
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9