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

• ChemBase ID: 708204
• Molecular Formular: C16H24ClN5O
• Molecular Mass: 337.84766
• Monoisotopic Mass: 337.16693809
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1n(ncc1Cl)CC)C(C)C
• Canonical SMILES: CCn1ncc(c1C(=O)N(C(C)C)Cc1c(C)nn(c1C)C)Cl
• InChI: InChI=1S/C16H24ClN5O/c1-7-22-15(14(17)8-18-22)16(23)21(10(2)3)9-13-11(4)19-20(6)12(13)5/h8,10H,7,9H2,1-6H3
• InChIKey: ABEYSICCMSVSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethyl-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-2-ethyl-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• Synonyms: 4-chloro-1-ethyl-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8345268
• LogD (pH = 7.4): 1.8365736
• Log P: 1.8365997
• Molar Refractivity: 115.6887 cm^3
• Polarizability: 34.585644 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -3.44
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5