N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 778333
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C16H17N5O2S/c1-9-3-6-13(24-9)11-7-12(19-18-11)16(22)21(2)8-14-17-15(20-23-14)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,18,19)
• InChIKey: FIWHKYNOXLWXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.960548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7016253
• LogD (pH = 7.4): 2.6903267
• Log P: 2.701776
• Molar Refractivity: 91.7844 cm^3
• Polarizability: 34.501213 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -3.19
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5