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

• ChemBase ID: 861299
• Molecular Formular: C22H33N5O3S
• Molecular Mass: 447.59412
• Monoisotopic Mass: 447.23041094
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCC(CC)C)N1CCCC1
• Canonical SMILES: CCC(CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCCn1ccnc1)C
• InChI: InChI=1S/C22H33N5O3S/c1-3-18(2)16-25-20-13-19(22(28)24-7-6-9-26-12-8-23-17-26)14-21(15-20)31(29,30)27-10-4-5-11-27/h8,12-15,17-18,25H,3-7,9-11,16H2,1-2H3,(H,24,28)
• InChIKey: SLCHMPZVHFKGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.133789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1008276
• LogD (pH = 7.4): 1.5665934
• Log P: 1.6352792
• Molar Refractivity: 124.8703 cm^3
• Polarizability: 47.372658 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.2
• LOG S: -5.96
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9