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

• ChemBase ID: 730472
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(nc(cc1)OC)OC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C23H26N4O3/c1-14-7-5-9-19(15(14)2)27-20-10-6-8-18(17(20)13-24-27)25-22(28)16-11-12-21(29-3)26-23(16)30-4/h5,7,9,11-13,18H,6,8,10H2,1-4H3,(H,25,28)
• InChIKey: LNDRXVFMZLWFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.321309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2934
• LogD (pH = 7.4): 4.293482
• Log P: 4.2934833
• Molar Refractivity: 116.6996 cm^3
• Polarizability: 44.06277 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.94
• LOG S: -6.66
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3