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

• ChemBase ID: 596087
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc3nn[nH]c3cc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C22H22N6O/c1-13-8-14(2)10-16(9-13)28-21-5-3-4-18(17(21)12-23-28)24-22(29)15-6-7-19-20(11-15)26-27-25-19/h6-12,18H,3-5H2,1-2H3,(H,24,29)(H,25,26,27)
• InChIKey: ADVBFURVILHFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.213604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.964719
• LogD (pH = 7.4): 3.9051905
• Log P: 3.9656196
• Molar Refractivity: 113.3032 cm^3
• Polarizability: 43.36438 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.34
• LOG S: -6.49
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3