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

• ChemBase ID: 474005
• Molecular Formular: C21H31N5O3S
• Molecular Mass: 433.56754
• Monoisotopic Mass: 433.21476088
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCC(CC)C)N1CCCC1
• Canonical SMILES: CCC(CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCn1ccnc1)C
• InChI: InChI=1S/C21H31N5O3S/c1-3-17(2)15-24-19-12-18(21(27)23-7-11-25-10-6-22-16-25)13-20(14-19)30(28,29)26-8-4-5-9-26/h6,10,12-14,16-17,24H,3-5,7-9,11,15H2,1-2H3,(H,23,27)
• InChIKey: HHYVEJFZWMOOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0419825
• LogD (pH = 7.4): 1.5079128
• Log P: 1.5753194
• Molar Refractivity: 120.0049 cm^3
• Polarizability: 45.536377 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: 2.9
• LOG S: -5.58
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8