3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase ID: 764597
• Molecular Formular: C15H18N8OS
• Molecular Mass: 358.42142
• Monoisotopic Mass: 358.13242824
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NCCc2nnc(s2)C)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnn(n1)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H18N8OS/c1-9-4-5-11(14-20-22-23(3)21-14)8-12(9)17-15(24)16-7-6-13-19-18-10(2)25-13/h4-5,8H,6-7H2,1-3H3,(H2,16,17,24)
• InChIKey: LKDUBPKTYGEILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• Synonyms: N-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]-N'-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.413156
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8032227
• LogD (pH = 7.4): 1.8032253
• Log P: 1.8032258
• Molar Refractivity: 120.5247 cm^3
• Polarizability: 35.38579 Å^3
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.22
• LOG S: -2.85
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 5