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

• ChemBase ID: 625024
• Molecular Formular: C22H29FN4OS
• Molecular Mass: 416.5552632
• Monoisotopic Mass: 416.20461079
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1cc(F)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccc(c1)F)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H29FN4OS/c1-2-27-20-7-6-18(24-9-8-16-4-3-5-17(23)14-16)15-19(20)21(25-27)22(28)26-10-12-29-13-11-26/h3-5,14,18,24H,2,6-13,15H2,1H3
• InChIKey: OWHKTZIMCUYYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08830691
• LogD (pH = 7.4): 0.80443746
• Log P: 3.1140795
• Molar Refractivity: 128.7692 cm^3
• Polarizability: 44.15283 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -5.93
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5