1-({[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol

• ChemBase ID: 521891
• Molecular Formular: C22H36N4O2S
• Molecular Mass: 420.61184
• Monoisotopic Mass: 420.25589741
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H36N4O2S/c1-2-10-26-19-7-6-17(23-16-22(28)8-4-3-5-9-22)15-18(19)20(24-26)21(27)25-11-13-29-14-12-25/h17,23,28H,2-16H2,1H3
• InChIKey: GHYJOFRGMYLDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol
• IUPAC Traditional name: 1-({[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}methyl)cyclohexan-1-ol
• Synonyms: 1-({[1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6651341
• LogD (pH = 7.4): 0.39725167
• Log P: 2.5137029
• Molar Refractivity: 130.9053 cm^3
• Polarizability: 45.917572 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -5.4
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4