5-(4-methylpiperidin-1-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 508416
• Molecular Formular: C21H32N4OS
• Molecular Mass: 388.56998
• Monoisotopic Mass: 388.22968266
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCC(CC1)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H32N4OS/c1-3-8-25-19-5-4-17(23-9-6-16(2)7-10-23)15-18(19)20(22-25)21(26)24-11-13-27-14-12-24/h3,16-17H,1,4-15H2,2H3
• InChIKey: HLIYKCRHDJSHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperidin-1-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 5-(4-methylpiperidin-1-yl)-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• Synonyms: 1-allyl-5-(4-methyl-1-piperidinyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.68
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.48

JChem

• Molar Refractivity: 125.5846 cm^3
• Polarizability: 43.287 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.264264
• LogD (pH = 7.4): 1.3933114
• Log P: 2.8531184