N-({1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase ID: 836019
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)Cc3ccccc3)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4O3S/c1-16(2)11-19-12-20(24-23-19)21(26)25-10-6-9-18(14-25)13-22-29(27,28)15-17-7-4-3-5-8-17/h3-5,7-8,12,16,18,22H,6,9-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: VWBYQEIERFMASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-({1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• Synonyms: N-({1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.69641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9626578
• LogD (pH = 7.4): 1.960686
• Log P: 1.9628001
• Molar Refractivity: 114.7449 cm^3
• Polarizability: 44.344704 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -5.3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6