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

• ChemBase ID: 326637
• Molecular Formular: C13H15N7OS
• Molecular Mass: 317.3695
• Monoisotopic Mass: 317.10587914
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C13H15N7OS/c1-3-11-17-18-12(22-11)7-14-13(21)15-8-4-5-10-9(6-8)16-19-20(10)2/h4-6H,3,7H2,1-2H3,(H2,14,15,21)
• InChIKey: BWOGNSVBLPUPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.944378
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9490797
• LogD (pH = 7.4): 0.9490841
• Log P: 0.94908535
• Molar Refractivity: 96.0489 cm^3
• Polarizability: 31.701933 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -1.88
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 4