N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 642028
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1(c2c(cn1)C(NCc1c3c(non3)ccc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NCc1cccc2c1non2
• InChI: InChI=1S/C22H23N5O/c1-14-9-10-17(11-15(14)2)27-21-8-4-6-19(18(21)13-24-27)23-12-16-5-3-7-20-22(16)26-28-25-20/h3,5,7,9-11,13,19,23H,4,6,8,12H2,1-2H3
• InChIKey: NJHUKTXZINYXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5517612
• LogD (pH = 7.4): 3.1551344
• Log P: 4.471638
• Molar Refractivity: 110.6528 cm^3
• Polarizability: 43.115044 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.03
• LOG S: -4.54
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 4