1-(2,3-dimethylphenyl)-N-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 634773
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OC)COCC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCOCc1cc(CNC2CCCc3c2cnn3c2cccc(c2C)C)ccc1OC
• InChI: InChI=1S/C26H33N3O2/c1-5-31-17-21-14-20(12-13-26(21)30-4)15-27-23-9-7-11-25-22(23)16-28-29(25)24-10-6-8-18(2)19(24)3/h6,8,10,12-14,16,23,27H,5,7,9,11,15,17H2,1-4H3
• InChIKey: QNZLODMQAFNMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)-N-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)-N-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(2,3-dimethylphenyl)-N-[3-(ethoxymethyl)-4-methoxybenzyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.324291
• LogD (pH = 7.4): 3.9614713
• Log P: 5.196529
• Molar Refractivity: 127.3549 cm^3
• Polarizability: 49.205853 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.64
• LOG S: -6.18
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5