1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-methylurea

• ChemBase ID: 480882
• Molecular Formular: C18H17N7OS
• Molecular Mass: 379.43888
• Monoisotopic Mass: 379.1215292
• SMILES: n1c(NC(=O)N(Cc2cc3c(nsn3)cc2)C)[nH]nc1Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H17N7OS/c1-25(11-13-7-8-14-15(9-13)24-27-23-14)18(26)20-17-19-16(21-22-17)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H2,19,20,21,22,26)
• InChIKey: OMGDPMAYEQQVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-methylurea
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(5-benzyl-2H-1,2,4-triazol-3-yl)-1-methylurea
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N'-(3-benzyl-1H-1,2,4-triazol-5-yl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5776243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.028703
• LogD (pH = 7.4): 3.8190572
• Log P: 4.0322194
• Molar Refractivity: 106.1672 cm^3
• Polarizability: 39.535046 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.26
• LOG S: -4.74
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 5