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

• ChemBase ID: 380339
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCC
• Canonical SMILES: CCCC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O/c1-4-6-19(23)21-17-7-5-8-18-16(17)12-20-22(18)15-10-9-13(2)14(3)11-15/h9-12,17H,4-8H2,1-3H3,(H,21,23)
• InChIKey: JTVJLTLBQIZQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.657181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9284325
• LogD (pH = 7.4): 3.928512
• Log P: 3.9285133
• Molar Refractivity: 93.8605 cm^3
• Polarizability: 36.07098 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -5.51
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2