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

• ChemBase ID: 623127
• Molecular Formular: C24H25N5O2
• Molecular Mass: 415.4876
• Monoisotopic Mass: 415.20082507
• SMILES: n1(c2c(cn1)C(NCc1cn(c3c1cccc3)CC(=O)OC)CCC2)c1ncccc1
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C24H25N5O2/c1-31-24(30)16-28-15-17(18-7-2-3-9-21(18)28)13-26-20-8-6-10-22-19(20)14-27-29(22)23-11-4-5-12-25-23/h2-5,7,9,11-12,14-15,20,26H,6,8,10,13,16H2,1H3
• InChIKey: FMKFMRFALLTXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4030347
• LogD (pH = 7.4): 1.9080529
• Log P: 3.4178734
• Molar Refractivity: 119.4871 cm^3
• Polarizability: 46.85039 Å^3
• Polar Surface Area: 73.97 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: 3.01
• LOG S: -5.52
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6