N-ethyl-1-methyl-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 556947
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)c1cccs1)CC1CCCO1
• InChI: InChI=1S/C16H21N3O2S/c1-3-19(11-12-6-4-8-21-12)16(20)14-10-13(17-18(14)2)15-7-5-9-22-15/h5,7,9-10,12H,3-4,6,8,11H2,1-2H3
• InChIKey: DRFVDOCZYFHCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-methyl-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)-5-(thiophen-2-yl)pyrazole-3-carboxamide
• Synonyms: N-ethyl-1-methyl-N-(tetrahydrofuran-2-ylmethyl)-3-(2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2047172
• LogD (pH = 7.4): 2.20472
• Log P: 2.20472
• Molar Refractivity: 98.3681 cm^3
• Polarizability: 34.212452 Å^3
• Polar Surface Area: 47.36 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: 0.46
• LOG S: -1.92
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5