5-{2-[4-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 587782
• Molecular Formular: C14H13ClN8S
• Molecular Mass: 360.82462
• Monoisotopic Mass: 360.06724114
• SMILES: c1(c2nnn(c2)CCc2sc(nn2)N)nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: Nc1nnc(s1)CCn1nnc(c1)c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C14H13ClN8S/c1-22-10-4-2-3-8(15)12(10)13(20-22)9-7-23(21-17-9)6-5-11-18-19-14(16)24-11/h2-4,7H,5-6H2,1H3,(H2,16,19)
• InChIKey: HAZQEDDCUKXESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{2-[4-(4-chloro-1-methylindazol-3-yl)-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{2-[4-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950737
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1549416
• LogD (pH = 7.4): 2.1549609
• Log P: 2.154961
• Molar Refractivity: 115.8904 cm^3
• Polarizability: 36.36735 Å^3
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.33
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 4