1-methyl-N-(quinolin-3-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 462813
• Molecular Formular: C23H27N5OS
• Molecular Mass: 421.55838
• Monoisotopic Mass: 421.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc2c(nc1)cccc2)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cnc2c(c1)cccc2)C)N1CCSCC1
• InChI: InChI=1S/C23H27N5OS/c1-27-21-7-6-18(24-14-16-12-17-4-2-3-5-20(17)25-15-16)13-19(21)22(26-27)23(29)28-8-10-30-11-9-28/h2-5,12,15,18,24H,6-11,13-14H2,1H3
• InChIKey: SFSUQSJVFZROKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(quinolin-3-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-methyl-N-(quinolin-3-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-methyl-N-(3-quinolinylmethyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -5.62
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.62782353
• LogD (pH = 7.4): 0.6973814
• Log P: 2.4835632
• Molar Refractivity: 132.9705 cm^3
• Polarizability: 47.49729 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4