1-(2-methyl-1,3-benzothiazol-5-yl)-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase ID: 530037
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: n12c(nnc1CCC2)CNC(=O)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(s2)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H16N6OS/c1-9-17-11-7-10(4-5-12(11)23-9)18-15(22)16-8-14-20-19-13-3-2-6-21(13)14/h4-5,7H,2-3,6,8H2,1H3,(H2,16,18,22)
• InChIKey: IGQYFLJOMDYLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-benzothiazol-5-yl)-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC Traditional name: 1-(2-methyl-1,3-benzothiazol-5-yl)-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-(2-methyl-1,3-benzothiazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65540147
• LogD (pH = 7.4): 0.6568199
• Log P: 0.656839
• Molar Refractivity: 89.3491 cm^3
• Polarizability: 33.583 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.23
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3