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

• ChemBase ID: 584354
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1ccc(cc1)OC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C25H29N3O2/c1-17-6-4-8-23(18(17)2)28-24-9-5-7-22(21(24)16-26-28)27-25(29)15-12-19-10-13-20(30-3)14-11-19/h4,6,8,10-11,13-14,16,22H,5,7,9,12,15H2,1-3H3,(H,27,29)
• InChIKey: QFRNZWXKVKRYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.466897
• 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: 46.345512 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: 4.71
• LOG S: -6.69
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5