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

• ChemBase ID: 769960
• Molecular Formular: C22H23N5S
• Molecular Mass: 389.51652
• Monoisotopic Mass: 389.16741676
• SMILES: n1(c2c(cn1)C(NCc1cc3c(nsn3)cc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H23N5S/c1-14-8-15(2)10-17(9-14)27-22-5-3-4-19(18(22)13-24-27)23-12-16-6-7-20-21(11-16)26-28-25-20/h6-11,13,19,23H,3-5,12H2,1-2H3
• InChIKey: FPSYWZQTUALHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.402638
• LogD (pH = 7.4): 4.045735
• Log P: 5.2652445
• Molar Refractivity: 115.0584 cm^3
• Polarizability: 44.939888 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.53
• LOG S: -5.71
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4