N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 547968
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1c(OC)cccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C25H29N3O2/c1-17-13-18(2)15-20(14-17)28-23-9-6-8-22(21(23)16-26-28)27-25(29)12-11-19-7-4-5-10-24(19)30-3/h4-5,7,10,13-16,22H,6,8-9,11-12H2,1-3H3,(H,27,29)
• InChIKey: CYPGZGGZYBDIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-methoxyphenyl)propanamide
• Synonyms: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.469827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9045653
• LogD (pH = 7.4): 4.904645
• Log P: 4.904646
• Molar Refractivity: 120.4187 cm^3
• Polarizability: 46.345985 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.76
• LOG S: -7.17
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5