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

• ChemBase ID: 448472
• Molecular Formular: C14H15N7OS
• Molecular Mass: 329.3802
• Monoisotopic Mass: 329.10587914
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1[nH]nc(c1)c1ccccn1)(C)C
• InChI: InChI=1S/C14H15N7OS/c1-14(2,12-20-21-13(15)23-12)17-11(22)10-7-9(18-19-10)8-5-3-4-6-16-8/h3-7H,1-2H3,(H2,15,21)(H,17,22)(H,18,19)
• InChIKey: VHLQDPNUDOEZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.845063
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9023284
• LogD (pH = 7.4): 0.8876095
• Log P: 0.9025407
• Molar Refractivity: 88.485 cm^3
• Polarizability: 33.23722 Å^3
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.55
• LOG S: -2.44
• Polar Surface Area: 122.47 Å^2
• Rotatable Bonds: 4