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

• ChemBase ID: 843820
• Molecular Formular: C15H18N6OS2
• Molecular Mass: 362.47302
• Monoisotopic Mass: 362.09835123
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H18N6OS2/c1-10-17-20-15(24-10)23-8-4-6-16-14(22)12-9-11(18-19-12)13-5-3-7-21(13)2/h3,5,7,9H,4,6,8H2,1-2H3,(H,16,22)(H,18,19)
• InChIKey: VHYPRSXPZYIPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.377635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4967952
• LogD (pH = 7.4): 1.492428
• Log P: 1.4968649
• Molar Refractivity: 98.9029 cm^3
• Polarizability: 37.282356 Å^3
• Polar Surface Area: 88.49 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: 1.17
• LOG S: -2.84
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7