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

• ChemBase ID: 336436
• Molecular Formular: C14H16N8O
• Molecular Mass: 312.32984
• Monoisotopic Mass: 312.14470717
• SMILES: c12nn(nc1cccc2NC(=O)NCc1n2c(nn1)CCC2)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C14H16N8O/c1-21-19-10-5-2-4-9(13(10)20-21)16-14(23)15-8-12-18-17-11-6-3-7-22(11)12/h2,4-5H,3,6-8H2,1H3,(H2,15,16,23)
• InChIKey: XRJZGCCLKGJCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.476602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0934887
• LogD (pH = 7.4): -0.093153596
• Log P: -0.093114294
• Molar Refractivity: 97.3759 cm^3
• Polarizability: 31.74249 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.11
• LOG S: -2.69
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 3