5-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2,1,3-benzothiadiazole

• ChemBase ID: 400496
• Molecular Formular: C24H24N6S
• Molecular Mass: 428.55256
• Monoisotopic Mass: 428.1783158
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1cc2c(nsn2)cc1
• Canonical SMILES: CC(n1ncc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C24H24N6S/c1-15(2)30-14-17(12-25-30)24-23-19(18-5-3-4-6-20(18)26-23)9-10-29(24)13-16-7-8-21-22(11-16)28-31-27-21/h3-8,11-12,14-15,24,26H,9-10,13H2,1-2H3
• InChIKey: VAZRGSPOQQNYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[1-(1-isopropylpyrazol-4-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 2-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(1-isopropyl-1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.640806
• LogD (pH = 7.4): 4.8239646
• Log P: 4.8268795
• Molar Refractivity: 136.3229 cm^3
• Polarizability: 49.546787 Å^3
• Polar Surface Area: 62.63 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: 4.37
• LOG S: -5.91
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3