N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 721033
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: c1(C(=O)NC(c2sc(nn2)N)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C14H14N6OS/c1-8(13-19-20-14(15)22-13)17-12(21)10-7-16-18-11(10)9-5-3-2-4-6-9/h2-8H,1H3,(H2,15,20)(H,16,18)(H,17,21)
• InChIKey: MMXPMHPBCTUOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.893603
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3815491
• LogD (pH = 7.4): 1.3802143
• Log P: 1.3815958
• Molar Refractivity: 86.4231 cm^3
• Polarizability: 32.263256 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.1
• LOG S: -2.43
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4