methyl 2-[3-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-1H-indol-1-yl]acetate

• ChemBase ID: 423762
• Molecular Formular: C25H25FN4O2
• Molecular Mass: 432.4900032
• Monoisotopic Mass: 432.19615428
• SMILES: n1(c2c(cn1)C(NCc1cn(c3c1cccc3)CC(=O)OC)CCC2)c1c(F)cccc1
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CNC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C25H25FN4O2/c1-32-25(31)16-29-15-17(18-7-2-4-10-22(18)29)13-27-21-9-6-12-23-19(21)14-28-30(23)24-11-5-3-8-20(24)26/h2-5,7-8,10-11,14-15,21,27H,6,9,12-13,16H2,1H3
• InChIKey: SSRBACCTCJKOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-1H-indol-1-yl]acetate
• IUPAC Traditional name: methyl 2-[3-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)indol-1-yl]acetate
• Synonyms: methyl [3-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-1H-indol-1-yl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1643798
• LogD (pH = 7.4): 2.6630745
• Log P: 4.18379
• Molar Refractivity: 121.5469 cm^3
• Polarizability: 48.06745 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.04
• LOG S: -6.3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 6