{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase ID: 461781
• Molecular Formular: C23H23FN6O
• Molecular Mass: 418.4667232
• Monoisotopic Mass: 418.19173761
• SMILES: n1c(c(cn1c1ccccc1)CNCc1n2c(nn1)CCC2)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCc1nnc2n1CCC2)c1ccccc1
• InChI: InChI=1S/C23H23FN6O/c1-31-18-9-10-19(20(24)12-18)23-16(15-30(28-23)17-6-3-2-4-7-17)13-25-14-22-27-26-21-8-5-11-29(21)22/h2-4,6-7,9-10,12,15,25H,5,8,11,13-14H2,1H3
• InChIKey: IUAMJKRCSYFJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4009552
• LogD (pH = 7.4): 2.776084
• Log P: 2.9279811
• Molar Refractivity: 118.4548 cm^3
• Polarizability: 45.89479 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.67
• LOG S: -5.16
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6