1-ethyl-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 755006
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cc(nn1CC)C(C)C)Cc1ccco1)CO
• InChI: InChI=1S/C18H27N3O3/c1-5-14(12-22)20(11-15-8-7-9-24-15)18(23)17-10-16(13(3)4)19-21(17)6-2/h7-10,13-14,22H,5-6,11-12H2,1-4H3
• InChIKey: GVTZINGNTLKZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-5-isopropylpyrazole-3-carboxamide
• Synonyms: 1-ethyl-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.384447
• LogD (pH = 7.4): 2.384514
• Log P: 2.3845148
• Molar Refractivity: 104.4908 cm^3
• Polarizability: 35.32782 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -3.94
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 8