1-(cyclohexylmethyl)-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 321393
• Molecular Formular: C21H31N5OS
• Molecular Mass: 401.56874
• Monoisotopic Mass: 401.22493164
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCc1nccs1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1nccs1)CC1CCCCC1)C
• InChI: InChI=1S/C21H31N5OS/c1-25(2)21(27)20-17-12-16(23-13-19-22-10-11-28-19)8-9-18(17)26(24-20)14-15-6-4-3-5-7-15/h10-11,15-16,23H,3-9,12-14H2,1-2H3
• InChIKey: HQXBCTJETAVVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N,N-dimethyl-5-[(1,3-thiazol-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6649539
• LogD (pH = 7.4): 2.3487532
• Log P: 2.8109922
• Molar Refractivity: 123.9695 cm^3
• Polarizability: 42.973892 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: 2.13
• LOG S: -5.0
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6