1,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 439149
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N(Cc1cscc1)CC1CCCO1)C
• InChI: InChI=1S/C16H21N3O2S/c1-12-15(10-18(2)17-12)16(20)19(8-13-5-7-22-11-13)9-14-4-3-6-21-14/h5,7,10-11,14H,3-4,6,8-9H2,1-2H3
• InChIKey: YJMRGRBJZKKEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1,3-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 1,3-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7538284
• LogD (pH = 7.4): 1.7539707
• Log P: 1.7539725
• Molar Refractivity: 98.3978 cm^3
• Polarizability: 32.78907 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: 0.78
• LOG S: -2.2
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5