N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 426598
• Molecular Formular: C24H28ClN3O2
• Molecular Mass: 425.95102
• Monoisotopic Mass: 425.18700483
• SMILES: n1(c2c(cn1)C(NCc1c(c(cc(c1)Cl)OC)OC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1c(CNC2CCCc3c2cnn3c2cc(C)cc(c2)C)cc(cc1OC)Cl
• InChI: InChI=1S/C24H28ClN3O2/c1-15-8-16(2)10-19(9-15)28-22-7-5-6-21(20(22)14-27-28)26-13-17-11-18(25)12-23(29-3)24(17)30-4/h8-12,14,21,26H,5-7,13H2,1-4H3
• InChIKey: RISWUGNNSZNSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(5-chloro-2,3-dimethoxybenzyl)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0336506
• LogD (pH = 7.4): 4.7623067
• Log P: 5.410318
• Molar Refractivity: 122.3072 cm^3
• Polarizability: 47.344055 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.91
• LOG S: -6.23
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 4