5-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4-methyl-1,2,3-thiadiazole

• ChemBase ID: 324974
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: N1(C(=O)c2c(nns2)C)C(c2c(c3c([nH]2)cccc3)CC1)C1CCCCC1
• Canonical SMILES: Cc1nnsc1C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H24N4OS/c1-13-20(27-24-23-13)21(26)25-12-11-16-15-9-5-6-10-17(15)22-18(16)19(25)14-7-3-2-4-8-14/h5-6,9-10,14,19,22H,2-4,7-8,11-12H2,1H3
• InChIKey: SPXSUTATTQIPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4-methyl-1,2,3-thiadiazole
• IUPAC Traditional name: 5-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4-methyl-1,2,3-thiadiazole
• Synonyms: 1-cyclohexyl-2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0809603
• LogD (pH = 7.4): 4.0809608
• Log P: 4.0809608
• Molar Refractivity: 107.9048 cm^3
• Polarizability: 41.769653 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -5.15
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2