4-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 604072
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCc1c(nn(c1)CC=C)C)N
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H22N4O2S/c1-3-10-20-12-15(13(2)19-20)11-18-9-8-14-4-6-16(7-5-14)23(17,21)22/h3-7,12,18H,1,8-11H2,2H3,(H2,17,21,22)
• InChIKey: ULTWYTFQNNZUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]benzenesulfonamide
• Synonyms: 4-(2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6733946
• LogD (pH = 7.4): -0.35868606
• Log P: 1.2496179
• Molar Refractivity: 103.4891 cm^3
• Polarizability: 36.016834 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -1.38
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 8