5-(2,1,3-benzothiadiazol-4-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase ID: 847278
• Molecular Formular: C16H11N5OS
• Molecular Mass: 321.35644
• Monoisotopic Mass: 321.068431
• SMILES: c1(c2nsnc2ccc1)C1c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1cccc2c1nsn2
• InChI: InChI=1S/C16H11N5OS/c22-15-5-10(9-2-1-3-12-16(9)21-23-20-12)11-4-8-7-17-19-13(8)6-14(11)18-15/h1-4,6-7,10H,5H2,(H,17,19)(H,18,22)
• InChIKey: LEZKZTCHMKDUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,1,3-benzothiadiazol-4-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC Traditional name: 5-(2,1,3-benzothiadiazol-4-yl)-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• Synonyms: 5-(2,1,3-benzothiadiazol-4-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.998065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4041116
• LogD (pH = 7.4): 2.4041219
• Log P: 2.4041328
• Molar Refractivity: 89.327 cm^3
• Polarizability: 34.680912 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -5.0
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1