(2,1,3-benzothiadiazol-5-ylmethyl)({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 376661
• Molecular Formular: C24H21N5OS
• Molecular Mass: 427.52144
• Monoisotopic Mass: 427.14668132
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCc1cc2c(nsn2)cc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCc1ccc2c(c1)nsn2)c1ccccc1
• InChI: InChI=1S/C24H21N5OS/c1-30-21-9-5-6-18(13-21)24-19(16-29(26-24)20-7-3-2-4-8-20)15-25-14-17-10-11-22-23(12-17)28-31-27-22/h2-13,16,25H,14-15H2,1H3
• InChIKey: JQQVLQJDJUURCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-5-ylmethyl)({[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-5-ylmethyl)({[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})amine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl){[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3990643
• LogD (pH = 7.4): 3.9650342
• Log P: 5.36092
• Molar Refractivity: 123.9901 cm^3
• Polarizability: 50.208477 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.34
• LOG S: -5.52
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6