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

• ChemBase ID: 772120
• Molecular Formular: C19H27N5O3S
• Molecular Mass: 405.51438
• Monoisotopic Mass: 405.18346075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCC)N1CCCC1
• Canonical SMILES: CCNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C19H27N5O3S/c1-2-21-17-12-16(19(25)22-6-5-8-23-11-7-20-15-23)13-18(14-17)28(26,27)24-9-3-4-10-24/h7,11-15,21H,2-6,8-10H2,1H3,(H,22,25)
• InChIKey: HKOQSLVXUUYYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23050587
• LogD (pH = 7.4): 0.23453872
• Log P: 0.30321527
• Molar Refractivity: 111.2737 cm^3
• Polarizability: 41.866535 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: 1.74
• LOG S: -4.99
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6