N-(1-hydroxybutan-2-yl)-3-methyl-1-propyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 745991
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: c1(C(=O)N(Cc2cscc2)C(CO)CC)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C(CO)CC)Cc1cscc1)C
• InChI: InChI=1S/C17H25N3O2S/c1-4-7-19-10-16(13(3)18-19)17(22)20(15(5-2)11-21)9-14-6-8-23-12-14/h6,8,10,12,15,21H,4-5,7,9,11H2,1-3H3
• InChIKey: XGJUFEKFAVJUBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-3-methyl-1-propyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-3-methyl-1-propyl-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-3-methyl-1-propyl-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4635758
• LogD (pH = 7.4): 2.4637077
• Log P: 2.4637094
• Molar Refractivity: 104.6508 cm^3
• Polarizability: 35.27165 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.21
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 8