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

• ChemBase ID: 441194
• Molecular Formular: C19H16N6OS
• Molecular Mass: 376.43494
• Monoisotopic Mass: 376.11063016
• SMILES: c1(sc(nn1)N)C(NC(=O)c1c(n[nH]c1)c1ccccc1)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H16N6OS/c20-19-25-24-18(27-19)16(13-9-5-2-6-10-13)22-17(26)14-11-21-23-15(14)12-7-3-1-4-8-12/h1-11,16H,(H2,20,25)(H,21,23)(H,22,26)
• InChIKey: OZCIXPKWHGWBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8662195
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7492135
• LogD (pH = 7.4): 2.7477896
• Log P: 2.749261
• Molar Refractivity: 106.2871 cm^3
• Polarizability: 39.99431 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.04
• LOG S: -4.54
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5