N-(1-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase ID: 504121
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(n(ncc1)C1CCN(C(=O)CSc2ncccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C19H23N5O2S/c25-18(13-27-17-3-1-2-9-20-17)23-11-7-15(8-12-23)24-16(6-10-21-24)22-19(26)14-4-5-14/h1-3,6,9-10,14-15H,4-5,7-8,11-13H2,(H,22,26)
• InChIKey: DDIDJCLPDZDPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(2-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• Synonyms: N-(1-{1-[2-(2-pyridinylthio)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1269257
• LogD (pH = 7.4): 1.1298099
• Log P: 1.1298472
• Molar Refractivity: 116.7612 cm^3
• Polarizability: 40.124752 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -5.48
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6