N-[2-(2-fluorophenyl)ethyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 860164
• Molecular Formular: C23H29FN4OS
• Molecular Mass: 428.5659632
• Monoisotopic Mass: 428.20461079
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1c(F)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccccc1F)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H29FN4OS/c1-2-11-28-21-8-7-18(25-10-9-17-5-3-4-6-20(17)24)16-19(21)22(26-28)23(29)27-12-14-30-15-13-27/h2-6,18,25H,1,7-16H2
• InChIKey: XDOFRDCUDSZVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-[2-(2-fluorophenyl)ethyl]-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• Log P: 3.4885213
• Molar Refractivity: 133.1833 cm^3
• Polarizability: 45.826794 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29877174
• LogD (pH = 7.4): 1.2918953

供应商提供(Chembridge)

• Log P: 2.41
• LOG S: -5.92
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1