N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 698170
• Molecular Formular: C13H19N5OS2
• Molecular Mass: 325.45286
• Monoisotopic Mass: 325.10310225
• SMILES: n1c(ccn1C(C)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccn(n1)C(C)C
• InChI: InChI=1S/C13H19N5OS2/c1-9(2)18-7-5-11(17-18)12(19)14-6-4-8-20-13-16-15-10(3)21-13/h5,7,9H,4,6,8H2,1-3H3,(H,14,19)
• InChIKey: VLKCEAGZIIUSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazole-3-carboxamide
• Synonyms: 1-isopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6031324
• LogD (pH = 7.4): 1.6031361
• Log P: 1.6031362
• Molar Refractivity: 98.7396 cm^3
• Polarizability: 32.365963 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.58
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7