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

• ChemBase ID: 423887
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1(c2c(cn1)C(NCc1c(c(c(cc1)OC)C)C)CCC2)c1ncccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-15-16(2)21(27-3)11-10-17(15)13-24-19-7-6-8-20-18(19)14-25-26(20)22-9-4-5-12-23-22/h4-5,9-12,14,19,24H,6-8,13H2,1-3H3
• InChIKey: VXKHXSDJGAPDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(4-methoxy-2,3-dimethylbenzyl)-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3887681
• LogD (pH = 7.4): 2.9644196
• Log P: 4.340729
• Molar Refractivity: 109.1958 cm^3
• Polarizability: 41.40879 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -4.66
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4