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

• ChemBase ID: 546822
• Molecular Formular: C24H29N5O3S
• Molecular Mass: 467.58376
• Monoisotopic Mass: 467.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCCc1ccccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCCc2ccccc2)cc(c1)S(=O)(=O)N1CCCC1)NCCn1ccnc1
• InChI: InChI=1S/C24H29N5O3S/c30-24(27-11-15-28-14-10-25-19-28)21-16-22(26-9-8-20-6-2-1-3-7-20)18-23(17-21)33(31,32)29-12-4-5-13-29/h1-3,6-7,10,14,16-19,26H,4-5,8-9,11-13,15H2,(H,27,30)
• InChIKey: FZQZBZRQWDSLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112599
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3670709
• LogD (pH = 7.4): 1.8321856
• Log P: 1.8995819
• Molar Refractivity: 131.0273 cm^3
• Polarizability: 49.51352 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: 3.02
• LOG S: -6.34
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9