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

• ChemBase ID: 841197
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: n1(c2c(cn1)C(NC(=O)C1=C(OCCO1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H25N3O3/c1-13-6-4-8-18(14(13)2)24-19-9-5-7-17(16(19)12-22-24)23-21(25)20-15(3)26-10-11-27-20/h4,6,8,12,17H,5,7,9-11H2,1-3H3,(H,23,25)
• InChIKey: JJKLZXFFPDFTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.157488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5570202
• LogD (pH = 7.4): 2.557099
• Log P: 2.5571008
• Molar Refractivity: 106.5779 cm^3
• Polarizability: 40.158455 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -5.84
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3