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

• ChemBase ID: 752204
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: n1(c2c(cn1)C(NCc1cc3c(nsn3)cc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H18N6S/c1-2-9-20-19(6-1)25-18-5-3-4-15(14(18)12-22-25)21-11-13-7-8-16-17(10-13)24-26-23-16/h1-2,6-10,12,15,21H,3-5,11H2
• InChIKey: PQSYRXXGIOTYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76020205
• LogD (pH = 7.4): 2.4078689
• Log P: 3.615187
• Molar Refractivity: 103.1326 cm^3
• Polarizability: 39.815475 Å^3
• Polar Surface Area: 68.52 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: 2.85
• LOG S: -4.11
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4