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

• ChemBase ID: 862507
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: c1(c(snn1)CNC(=O)CCCc1c[nH]nc1)C(C)C
• Canonical SMILES: O=C(NCc1snnc1C(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C13H19N5OS/c1-9(2)13-11(20-18-17-13)8-14-12(19)5-3-4-10-6-15-16-7-10/h6-7,9H,3-5,8H2,1-2H3,(H,14,19)(H,15,16)
• InChIKey: KFYKUNCGXLXJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.149812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.041447
• LogD (pH = 7.4): 2.0415895
• Log P: 2.0415914
• Molar Refractivity: 79.4615 cm^3
• Polarizability: 29.567846 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.51
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7