1-ethyl-N-(furan-2-ylmethyl)-5-methyl-N-(3-methylbutan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 696733
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: c1(C(=O)N(C(C(C)C)C)Cc2occc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C17H25N3O2/c1-6-20-14(5)16(10-18-20)17(21)19(13(4)12(2)3)11-15-8-7-9-22-15/h7-10,12-13H,6,11H2,1-5H3
• InChIKey: WTWXYKIVTCWKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(furan-2-ylmethyl)-5-methyl-N-(3-methylbutan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-(furan-2-ylmethyl)-5-methyl-N-(3-methylbutan-2-yl)pyrazole-4-carboxamide
• Synonyms: N-(1,2-dimethylpropyl)-1-ethyl-N-(2-furylmethyl)-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7010214
• LogD (pH = 7.4): 2.701065
• Log P: 2.7010655
• Molar Refractivity: 98.898 cm^3
• Polarizability: 32.851273 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -4.12
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 6