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

• ChemBase ID: 518961
• Molecular Formular: C13H20N6OS
• Molecular Mass: 308.4025
• Monoisotopic Mass: 308.14193029
• SMILES: c1(sc(nn1)N)C(NC(=O)c1[nH]nc(c1)CC(C)C)(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NC(c1nnc(s1)N)(C)C)C
• InChI: InChI=1S/C13H20N6OS/c1-7(2)5-8-6-9(17-16-8)10(20)15-13(3,4)11-18-19-12(14)21-11/h6-7H,5H2,1-4H3,(H2,14,19)(H,15,20)(H,16,17)
• InChIKey: TULAEEGDUKDLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.76891
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2646383
• LogD (pH = 7.4): 1.2629715
• Log P: 1.2647809
• Molar Refractivity: 84.6177 cm^3
• Polarizability: 30.51254 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: 0.76
• LOG S: -2.09
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5