N-(1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase ID: 446503
• Molecular Formular: C18H30N4OS
• Molecular Mass: 350.522
• Monoisotopic Mass: 350.2140326
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCSC)NC(=O)C1CCCC1
• Canonical SMILES: CSCCCN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C18H30N4OS/c1-24-14-4-11-21-12-8-16(9-13-21)22-17(7-10-19-22)20-18(23)15-5-2-3-6-15/h7,10,15-16H,2-6,8-9,11-14H2,1H3,(H,20,23)
• InChIKey: KYIAMBCZCFJCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(2-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• Synonyms: N-(1-{1-[3-(methylthio)propyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88017
• LogD (pH = 7.4): 0.5720106
• Log P: 2.4320834
• Molar Refractivity: 112.9673 cm^3
• Polarizability: 39.006668 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -5.05
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6