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

• ChemBase ID: 479144
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1(c2c(cn1)C(NC(=O)c1oc(cc1)OC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1ccc(o1)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H23N3O3/c1-13-6-4-8-17(14(13)2)24-18-9-5-7-16(15(18)12-22-24)23-21(25)19-10-11-20(26-3)27-19/h4,6,8,10-12,16H,5,7,9H2,1-3H3,(H,23,25)
• InChIKey: KRGLEARXBIGNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6293693
• LogD (pH = 7.4): 3.6294484
• Log P: 3.6294496
• Molar Refractivity: 103.4105 cm^3
• Polarizability: 39.30867 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.95
• LOG S: -6.33
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 3