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

• ChemBase ID: 855467
• Molecular Formular: C24H35N5O3S
• Molecular Mass: 473.6314
• Monoisotopic Mass: 473.24606101
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCC1CCCCC1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCC2CCCCC2)cc(c1)S(=O)(=O)N1CCCC1)NCCCn1ccnc1
• InChI: InChI=1S/C24H35N5O3S/c30-24(26-9-6-11-28-14-10-25-19-28)21-15-22(27-18-20-7-2-1-3-8-20)17-23(16-21)33(31,32)29-12-4-5-13-29/h10,14-17,19-20,27H,1-9,11-13,18H2,(H,26,30)
• InChIKey: YCQMAIIMMDTVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.133778
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5261514
• LogD (pH = 7.4): 1.9920037
• Log P: 2.0606906
• Molar Refractivity: 132.2701 cm^3
• Polarizability: 50.324665 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: 3.87
• LOG S: -6.67
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9