3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 853542
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1cc[nH]n1
• InChI: InChI=1S/C17H20N4O3S/c1-13-6-9-21(10-7-13)17(22)14-3-2-4-16(11-14)25(23,24)19-12-15-5-8-18-20-15/h2-6,8,11,19H,7,9-10,12H2,1H3,(H,18,20)
• InChIKey: GQBPVDNOKPZVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide
• Synonyms: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-(1H-pyrazol-3-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0987135
• LogD (pH = 7.4): 1.0974598
• Log P: 1.0987873
• Molar Refractivity: 97.1488 cm^3
• Polarizability: 36.78899 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.54
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4