N-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase ID: 389659
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(SC)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C20H26N4OS/c1-26-18-4-2-3-15(13-18)14-23-11-8-17(9-12-23)24-19(7-10-21-24)22-20(25)16-5-6-16/h2-4,7,10,13,16-17H,5-6,8-9,11-12,14H2,1H3,(H,22,25)
• InChIKey: WQUATQIWDLIJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17409547
• LogD (pH = 7.4): 1.9461576
• Log P: 2.8874
• Molar Refractivity: 119.2995 cm^3
• Polarizability: 41.213932 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -5.39
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5