5-chloro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyridine-2-carboxamide

• ChemBase ID: 490818
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: n1(ncc(c1)CN(C(=O)c1ncc(cc1)Cl)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C18H17ClN4O2/c1-22(18(24)17-7-6-14(19)10-20-17)11-13-9-21-23(12-13)15-4-3-5-16(8-15)25-2/h3-10,12H,11H2,1-2H3
• InChIKey: PXRRDDBIRCXBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylpyridine-2-carboxamide
• Synonyms: 5-chloro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6960497
• LogD (pH = 7.4): 2.6960807
• Log P: 2.6960812
• Molar Refractivity: 96.6432 cm^3
• Polarizability: 37.031464 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -3.38
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5