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

• ChemBase ID: 660850
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(OC)ccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C23H25N3O2/c1-15-10-16(2)12-18(11-15)26-22-9-5-8-21(20(22)14-24-26)25-23(27)17-6-4-7-19(13-17)28-3/h4,6-7,10-14,21H,5,8-9H2,1-3H3,(H,25,27)
• InChIKey: RNSIDCIDMJGKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.573402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.479831
• LogD (pH = 7.4): 4.479911
• Log P: 4.479912
• Molar Refractivity: 111.7663 cm^3
• Polarizability: 42.43644 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.83
• LOG S: -6.61
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3