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

• ChemBase ID: 316337
• Molecular Formular: C23H29FN4OS
• Molecular Mass: 428.5659632
• Monoisotopic Mass: 428.20461079
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H29FN4OS/c1-3-8-28-21-7-6-19(25-15-17-13-18(24)5-4-16(17)2)14-20(21)22(26-28)23(29)27-9-11-30-12-10-27/h3-5,13,19,25H,1,6-12,14-15H2,2H3
• InChIKey: VDLJTGAONOMCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-2-methylphenyl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(5-fluoro-2-methylphenyl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-(5-fluoro-2-methylbenzyl)-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): 0.5886645
• LogD (pH = 7.4): 1.8746731
• Log P: 3.7132816
• Molar Refractivity: 133.4695 cm^3
• Polarizability: 45.822304 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: 2.94
• LOG S: -5.94
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6