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

• ChemBase ID: 859117
• Molecular Formular: C22H26F2N4OS
• Molecular Mass: 432.5298464
• Monoisotopic Mass: 432.17953891
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(cc(c1)F)F)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)cc(c1)F)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H26F2N4OS/c1-2-5-28-20-4-3-18(25-14-15-10-16(23)12-17(24)11-15)13-19(20)21(26-28)22(29)27-6-8-30-9-7-27/h2,10-12,18,25H,1,3-9,13-14H2
• InChIKey: HBGNDSMYAHXGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(3,5-difluorophenyl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(3,5-difluorobenzyl)-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): 0.31625313
• LogD (pH = 7.4): 1.8052242
• Log P: 3.3425622
• Molar Refractivity: 128.6447 cm^3
• Polarizability: 43.759624 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: 2.63
• LOG S: -5.98
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6