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

• ChemBase ID: 739363
• Molecular Formular: C25H37N5O3S
• Molecular Mass: 487.65798
• Monoisotopic Mass: 487.26171107
• SMILES: S(=O)(=O)(c1cc(NC2CC(CCC2)(C)C)cc(C(=O)NCCCn2cncc2)c1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NC2CCCC(C2)(C)C)cc(c1)S(=O)(=O)N1CCCC1)NCCCn1ccnc1
• InChI: InChI=1S/C25H37N5O3S/c1-25(2)8-5-7-21(18-25)28-22-15-20(24(31)27-9-6-11-29-14-10-26-19-29)16-23(17-22)34(32,33)30-12-3-4-13-30/h10,14-17,19,21,28H,3-9,11-13,18H2,1-2H3,(H,27,31)
• InChIKey: QNBQNIFOZUWTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.130438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7983587
• LogD (pH = 7.4): 2.264059
• Log P: 2.3327441
• Molar Refractivity: 136.563 cm^3
• Polarizability: 52.16186 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.28
• LOG S: -6.59
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8