N-tert-butyl-3-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 698724
• Molecular Formular: C24H38N6O3S
• Molecular Mass: 490.66192
• Monoisotopic Mass: 490.27261011
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CCC2)C)cc(c1)NCc1c(nn(c1)CC)C)NC(C)(C)C
• Canonical SMILES: CCn1cc(c(n1)C)CNc1cc(cc(c1)S(=O)(=O)NC(C)(C)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C24H38N6O3S/c1-7-30-17-20(18(2)26-30)16-25-21-13-19(23(31)29-10-8-9-28(6)11-12-29)14-22(15-21)34(32,33)27-24(3,4)5/h13-15,17,25,27H,7-12,16H2,1-6H3
• InChIKey: FYBNQLGRVDEWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-3-{[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino}-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
• Synonyms: N-(tert-butyl)-3-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.930839
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0911198
• LogD (pH = 7.4): 0.63658047
• Log P: 1.1752734
• Molar Refractivity: 149.7554 cm^3
• Polarizability: 52.408432 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: 7
• H Donor: 2
• Log P: 1.7
• LOG S: -4.29
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 6