N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 551298
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(c(snn1)CNC(=O)c1ccc(c2n[nH]cc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H17N5OS/c1-10(2)15-14(23-21-20-15)9-17-16(22)12-5-3-11(4-6-12)13-7-8-18-19-13/h3-8,10H,9H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: BPTAVNOYGMMSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.169304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2052145
• LogD (pH = 7.4): 3.2053623
• Log P: 3.2053642
• Molar Refractivity: 90.9723 cm^3
• Polarizability: 34.72016 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -3.94
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5