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

• ChemBase ID: 852713
• Molecular Formular: C22H23FN6S
• Molecular Mass: 422.5216232
• Monoisotopic Mass: 422.16889399
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNCc1n2c(nn1)CCC2)c1c(F)cccc1
• Canonical SMILES: Cc1sc(c(c1)c1nn(cc1CNCc1nnc2n1CCC2)c1ccccc1F)C
• InChI: InChI=1S/C22H23FN6S/c1-14-10-17(15(2)30-14)22-16(13-29(27-22)19-7-4-3-6-18(19)23)11-24-12-21-26-25-20-8-5-9-28(20)21/h3-4,6-7,10,13,24H,5,8-9,11-12H2,1-2H3
• InChIKey: YAPUNHVZLYTSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC Traditional name: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-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-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6301033
• LogD (pH = 7.4): 4.005707
• Log P: 4.157816
• Molar Refractivity: 119.21 cm^3
• Polarizability: 45.561245 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.36
• LOG S: -6.07
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 6