4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase ID: 488708
• Molecular Formular: C19H20N8
• Molecular Mass: 360.4157
• Monoisotopic Mass: 360.18109268
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)nnn(c1)Cc1n2c(nn1)CCC2
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nnn(c1)Cc1nnc2n1CCC2
• InChI: InChI=1S/C19H20N8/c1-13-9-14(2)19(16(10-13)27-8-4-6-20-27)15-11-25(24-21-15)12-18-23-22-17-5-3-7-26(17)18/h4,6,8-11H,3,5,7,12H2,1-2H3
• InChIKey: NOTOGPUYFPAXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazole
• Synonyms: 3-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4574594
• LogD (pH = 7.4): 2.4584165
• Log P: 2.4584286
• Molar Refractivity: 115.87 cm^3
• Polarizability: 39.747414 Å^3
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -3.39
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 4