3-(azepane-1-carbonyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 686846
• Molecular Formular: C26H33N5OS
• Molecular Mass: 463.63812
• Monoisotopic Mass: 463.2405817
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1nc(cs1)c1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1scc(n1)c1ccccc1)CC2)C)N1CCCCCC1
• InChI: InChI=1S/C26H33N5OS/c1-30-23-12-11-20(17-21(23)25(29-30)26(32)31-15-7-2-3-8-16-31)27-14-13-24-28-22(18-33-24)19-9-5-4-6-10-19/h4-6,9-10,18,20,27H,2-3,7-8,11-17H2,1H3
• InChIKey: YPWRHSNDBKNSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1018867
• LogD (pH = 7.4): 2.260457
• Log P: 4.261732
• Molar Refractivity: 144.4311 cm^3
• Polarizability: 51.983944 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -6.73
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6