N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide

• ChemBase ID: 407689
• Molecular Formular: C16H28N4O2S
• Molecular Mass: 340.48412
• Monoisotopic Mass: 340.19329716
• SMILES: c1(cn(nc1)C)CN(C(=O)CSCCN1CCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)CSCCN1CCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H28N4O2S/c1-18-12-15(11-17-18)13-20(7-9-22-2)16(21)14-23-10-8-19-5-3-4-6-19/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: HDXMXMKFAPGREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetamide
• Synonyms: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[(2-pyrrolidin-1-ylethyl)thio]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8301697
• LogD (pH = 7.4): -1.1812676
• Log P: 0.30075267
• Molar Refractivity: 107.0623 cm^3
• Polarizability: 36.765236 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -2.62
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 10