4-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 465059
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C16H16N6OS/c1-10-15(24-21-20-10)16(23)19-12-5-4-6-13-11(12)9-18-22(13)14-7-2-3-8-17-14/h2-3,7-9,12H,4-6H2,1H3,(H,19,23)
• InChIKey: QCQPIRWDAOZPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,2,3-thiadiazole-5-carboxamide
• Synonyms: 4-methyl-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.530116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8399527
• LogD (pH = 7.4): 1.8397862
• Log P: 1.8400726
• Molar Refractivity: 92.0509 cm^3
• Polarizability: 33.59485 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -4.75
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3