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

• ChemBase ID: 688566
• Molecular Formular: C19H16N6OS
• Molecular Mass: 376.43494
• Monoisotopic Mass: 376.11063016
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc(n2nccc2)ccc1)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H16N6OS/c20-19-24-23-18(27-19)16(13-6-2-1-3-7-13)22-17(26)14-8-4-9-15(12-14)25-11-5-10-21-25/h1-12,16H,(H2,20,24)(H,22,26)
• InChIKey: UMRGCGLGWYKZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.290876
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4977605
• LogD (pH = 7.4): 2.4978142
• Log P: 2.49782
• Molar Refractivity: 106.1972 cm^3
• Polarizability: 39.31555 Å^3
• Polar Surface Area: 98.72 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: 2.01
• LOG S: -3.66
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5