N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 706895
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1[nH]nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NC(c1cn2c(n1)scn2)C)C
• InChI: InChI=1S/C14H18N6OS/c1-8(2)4-10-5-11(19-18-10)13(21)16-9(3)12-6-20-14(17-12)22-7-15-20/h5-9H,4H2,1-3H3,(H,16,21)(H,18,19)
• InChIKey: YHXVCMWGUXNLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.772886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0187848
• LogD (pH = 7.4): 2.0176027
• Log P: 2.0194018
• Molar Refractivity: 106.1014 cm^3
• Polarizability: 31.387774 Å^3
• Polar Surface Area: 87.97 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: 2.99
• LOG S: -4.07
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5