N-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 354707
• Molecular Formular: C16H21ClN4O3S
• Molecular Mass: 384.88094
• Monoisotopic Mass: 384.10228923
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCCNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN4O3S/c1-11-15(12(2)21-20-11)7-8-16(22)18-9-10-19-25(23,24)14-5-3-13(17)4-6-14/h3-6,19H,7-10H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: MBGMZVQARINDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• Synonyms: N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628231
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3394288
• LogD (pH = 7.4): 1.3405733
• Log P: 1.3428841
• Molar Refractivity: 98.0625 cm^3
• Polarizability: 37.90128 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.73
• LOG S: -3.48
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 7