N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase ID: 589819
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: S(=O)(=O)(N(CC(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)N(S(=O)(=O)C)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H28N4O3S/c1-15-8-7-9-16(12-15)24(28(3,26)27)14-20(25)23(2)13-19-17-10-5-4-6-11-18(17)21-22-19/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: ASJCEMUSPASUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-[(3-methylphenyl)(methylsulfonyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.752708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9728088
• LogD (pH = 7.4): 1.9729193
• Log P: 1.9729208
• Molar Refractivity: 110.2718 cm^3
• Polarizability: 42.55594 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.5
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5