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

• ChemBase ID: 638774
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCOC
• Canonical SMILES: COCCC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-7-8-15(11-14(13)2)22-18-6-4-5-17(16(18)12-20-22)21-19(23)9-10-24-3/h7-8,11-12,17H,4-6,9-10H2,1-3H3,(H,21,23)
• InChIKey: IADQUNVSNLFPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.846219
• LogD (pH = 7.4): 2.846299
• Log P: 2.8463
• Molar Refractivity: 95.7854 cm^3
• Polarizability: 36.7515 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -4.86
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4