3-(cycloheptylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 339625
• Molecular Formular: C23H33N5O3S
• Molecular Mass: 459.60482
• Monoisotopic Mass: 459.23041094
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NCCn2cncc2)c1)NC1CCCCCC1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NC2CCCCCC2)cc(c1)S(=O)(=O)N1CCCC1)NCCn1ccnc1
• InChI: InChI=1S/C23H33N5O3S/c29-23(25-10-14-27-13-9-24-18-27)19-15-21(26-20-7-3-1-2-4-8-20)17-22(16-19)32(30,31)28-11-5-6-12-28/h9,13,15-18,20,26H,1-8,10-12,14H2,(H,25,29)
• InChIKey: CQJIESVMXGHLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cycloheptylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: 3-(cycloheptylamino)-N-[2-(imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: 3-(cycloheptylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.109336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5970865
• LogD (pH = 7.4): 2.062882
• Log P: 2.1302867
• Molar Refractivity: 127.2749 cm^3
• Polarizability: 48.487736 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.51
• LOG S: -5.84
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7