N-[3-(1H-imidazol-1-yl)propyl]-3-{[(2-methylphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 532476
• Molecular Formular: C25H31N5O3S
• Molecular Mass: 481.61034
• Monoisotopic Mass: 481.21476088
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1c(C)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2ccccc2C)cc(c1)S(=O)(=O)N1CCCC1)NCCCn1ccnc1
• InChI: InChI=1S/C25H31N5O3S/c1-20-7-2-3-8-21(20)18-28-23-15-22(25(31)27-9-6-11-29-14-10-26-19-29)16-24(17-23)34(32,33)30-12-4-5-13-30/h2-3,7-8,10,14-17,19,28H,4-6,9,11-13,18H2,1H3,(H,27,31)
• InChIKey: DLUNGTHOGFCOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.12902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.651378
• LogD (pH = 7.4): 2.1156354
• Log P: 2.1843019
• Molar Refractivity: 136.1789 cm^3
• Polarizability: 51.348896 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: 3.11
• LOG S: -6.7
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 9