N-[3-(dimethylamino)phenyl]-3-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 412066
• Molecular Formular: C24H30N6O3S
• Molecular Mass: 482.5984
• Monoisotopic Mass: 482.21000985
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(N(C)C)ccc2)cc(c1)NCc1cn(nc1)C)N1CCCC1
• Canonical SMILES: Cn1ncc(c1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C24H30N6O3S/c1-28(2)22-8-6-7-20(13-22)27-24(31)19-11-21(25-15-18-16-26-29(3)17-18)14-23(12-19)34(32,33)30-9-4-5-10-30/h6-8,11-14,16-17,25H,4-5,9-10,15H2,1-3H3,(H,27,31)
• InChIKey: XAKKRGAXWUXDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)phenyl]-3-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[3-(dimethylamino)phenyl]-3-{[(1-methylpyrazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[3-(dimethylamino)phenyl]-3-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466438
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2342792
• LogD (pH = 7.4): 2.2571661
• Log P: 2.257466
• Molar Refractivity: 149.2222 cm^3
• Polarizability: 50.82753 Å^3
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.48
• LOG S: -6.68
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 6