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

• ChemBase ID: 750711
• Molecular Formular: C25H31N5O3S
• Molecular Mass: 481.61034
• Monoisotopic Mass: 481.21476088
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCCc1ccccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCCc2ccccc2)cc(c1)S(=O)(=O)N1CCCC1)NCCCn1ccnc1
• InChI: InChI=1S/C25H31N5O3S/c31-25(28-10-6-13-29-16-12-26-20-29)22-17-23(27-11-9-21-7-2-1-3-8-21)19-24(18-22)34(32,33)30-14-4-5-15-30/h1-3,7-8,12,16-20,27H,4-6,9-11,13-15H2,(H,28,31)
• InChIKey: SSEZHNLPIMNTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.133722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4259166
• LogD (pH = 7.4): 1.8908663
• Log P: 1.9595417
• Molar Refractivity: 135.8927 cm^3
• Polarizability: 51.35187 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: 3.31
• LOG S: -6.73
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 10