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

• ChemBase ID: 766467
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccc(N3CCOCC3)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C26H30N4O2/c1-18-5-3-7-24(19(18)2)30-25-8-4-6-23(22(25)17-27-30)28-26(31)20-9-11-21(12-10-20)29-13-15-32-16-14-29/h3,5,7,9-12,17,23H,4,6,8,13-16H2,1-2H3,(H,28,31)
• InChIKey: VNTFTMOQDDDETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.649657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.527045
• LogD (pH = 7.4): 4.5271254
• Log P: 4.527127
• Molar Refractivity: 128.8062 cm^3
• Polarizability: 48.38359 Å^3
• Polar Surface Area: 59.39 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: 4.59
• LOG S: -6.91
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4