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

• ChemBase ID: 370635
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: n1(c2c(cn1)C(NCc1cc(c(c(c1)OC)O)OC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1cc(CNC2CCCc3c2cnn3c2cccc(c2C)C)cc(c1O)OC
• InChI: InChI=1S/C24H29N3O3/c1-15-7-5-9-20(16(15)2)27-21-10-6-8-19(18(21)14-26-27)25-13-17-11-22(29-3)24(28)23(12-17)30-4/h5,7,9,11-12,14,19,25,28H,6,8,10,13H2,1-4H3
• InChIKey: RSHDPBNKDWQADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.406009
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7586464
• LogD (pH = 7.4): 3.447775
• Log P: 4.2219157
• Molar Refractivity: 119.4833 cm^3
• Polarizability: 46.09299 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.38
• LOG S: -4.81
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4