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

• ChemBase ID: 395481
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc(c2c[nH]nc2)ccc1)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1cccc(c1)c1c[nH]nc1)(C)C
• InChI: InChI=1S/C15H16N6OS/c1-15(2,13-20-21-14(16)23-13)19-12(22)10-5-3-4-9(6-10)11-7-17-18-8-11/h3-8H,1-2H3,(H2,16,21)(H,17,18)(H,19,22)
• InChIKey: FJCQKUSQTBVTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925053
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4284264
• LogD (pH = 7.4): 1.4285102
• Log P: 1.4285114
• Molar Refractivity: 91.5084 cm^3
• Polarizability: 34.09193 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: 1.38
• LOG S: -2.77
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4