5-(2-{4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 583105
• Molecular Formular: C13H18N8S
• Molecular Mass: 318.40062
• Monoisotopic Mass: 318.13751362
• SMILES: c1(nnn(c1)CCc1sc(nn1)N)c1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nnn(c1)CCc1nnc(s1)N)C
• InChI: InChI=1S/C13H18N8S/c1-8(2)5-9-6-10(16-15-9)11-7-21(20-17-11)4-3-12-18-19-13(14)22-12/h6-8H,3-5H2,1-2H3,(H2,14,19)(H,15,16)
• InChIKey: PWNPNAYEZYUUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-{4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{2-[4-(5-isobutyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.306163
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8619963
• LogD (pH = 7.4): 1.8620282
• Log P: 1.862034
• Molar Refractivity: 98.3652 cm^3
• Polarizability: 32.51452 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -2.73
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 6