N-[2-(4-chlorobenzenesulfonamido)ethyl]-3-cyclopropyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 620431
• Molecular Formular: C15H17ClN4O3S
• Molecular Mass: 368.83848
• Monoisotopic Mass: 368.0709891
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)c1cc(n[nH]1)C1CC1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H17ClN4O3S/c16-11-3-5-12(6-4-11)24(22,23)18-8-7-17-15(21)14-9-13(19-20-14)10-1-2-10/h3-6,9-10,18H,1-2,7-8H2,(H,17,21)(H,19,20)
• InChIKey: VDCYKBVYLPIUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-3-cyclopropyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-5-cyclopropyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-3-cyclopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.368787
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4182386
• LogD (pH = 7.4): 1.414075
• Log P: 1.4183861
• Molar Refractivity: 91.5371 cm^3
• Polarizability: 35.239822 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.05
• LOG S: -4.49
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6