N-(2,3-dihydro-1H-inden-2-yl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 317408
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H17N3OS/c1-11-6-7-17(23-11)15-10-16(21-20-15)18(22)19-14-8-12-4-2-3-5-13(12)9-14/h2-7,10,14H,8-9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: BACQNGFIKIIRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.990352
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.84048
• LogD (pH = 7.4): 3.829881
• Log P: 3.8406217
• Molar Refractivity: 92.6558 cm^3
• Polarizability: 35.73986 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.94
• LOG S: -4.07
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3