4-chloro-N-(2-methoxyethyl)-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 455089
• Molecular Formular: C13H18ClN5O2
• Molecular Mass: 311.76732
• Monoisotopic Mass: 311.11490252
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)n(ncc1Cl)C
• Canonical SMILES: COCCN(C(=O)c1c(Cl)cnn1C)Cc1cnn(c1)C
• InChI: InChI=1S/C13H18ClN5O2/c1-17-8-10(6-15-17)9-19(4-5-21-3)13(20)12-11(14)7-16-18(12)2/h6-8H,4-5,9H2,1-3H3
• InChIKey: COKUSXFIJCIMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-methoxyethyl)-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-(2-methoxyethyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• Synonyms: 4-chloro-N-(2-methoxyethyl)-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32841945
• LogD (pH = 7.4): 0.32850072
• Log P: 0.32850176
• Molar Refractivity: 103.075 cm^3
• Polarizability: 29.984423 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.61
• LOG S: -2.26
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 6