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

• ChemBase ID: 520502
• Molecular Formular: C20H18FN5S
• Molecular Mass: 379.4538232
• Monoisotopic Mass: 379.12669482
• SMILES: n1(c2c(cn1)C(NCc1cc3c(nsn3)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H18FN5S/c21-15-4-1-2-6-20(15)26-19-7-3-5-16(14(19)12-23-26)22-11-13-8-9-17-18(10-13)25-27-24-17/h1-2,4,6,8-10,12,16,22H,3,5,7,11H2
• InChIKey: VZSZKFJHFPGAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5195459
• LogD (pH = 7.4): 3.1632688
• Log P: 4.381104
• Molar Refractivity: 105.1924 cm^3
• Polarizability: 41.03637 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.88
• LOG S: -4.86
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4