1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 429218
• Molecular Formular: C12H19N7OS2
• Molecular Mass: 341.45556
• Monoisotopic Mass: 341.10925026
• SMILES: c1(nnn(c1)CCC)NC(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C12H19N7OS2/c1-3-6-19-8-10(16-18-19)14-11(20)13-5-4-7-21-12-17-15-9(2)22-12/h8H,3-7H2,1-2H3,(H2,13,14,20)
• InChIKey: XRLGKKZBMKFYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(1-propyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.925637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5903352
• LogD (pH = 7.4): 1.5902164
• Log P: 1.5903394
• Molar Refractivity: 102.3486 cm^3
• Polarizability: 32.88491 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.77
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 8