N-({1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 725245
• Molecular Formular: C17H22N4O3S2
• Molecular Mass: 394.51158
• Monoisotopic Mass: 394.11333258
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)/C=C/c2cn(nc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C17H22N4O3S2/c1-20-12-15(10-18-20)6-7-16(22)21-8-2-4-14(13-21)11-19-26(23,24)17-5-3-9-25-17/h3,5-7,9-10,12,14,19H,2,4,8,11,13H2,1H3/b7-6+
• InChIKey: AGZBOUSWMGGOKH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({1-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2922769
• LogD (pH = 7.4): 1.2775027
• Log P: 1.2925406
• Molar Refractivity: 113.1394 cm^3
• Polarizability: 39.406048 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -4.64
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5