1-ethyl-N-(pyridin-4-ylmethyl)-5-[(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 557570
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sccc1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccs1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H25N5OS/c1-2-26-19-6-5-16(23-14-17-4-3-11-28-17)12-18(19)20(25-26)21(27)24-13-15-7-9-22-10-8-15/h3-4,7-11,16,23H,2,5-6,12-14H2,1H3,(H,24,27)
• InChIKey: WVGBHVXGVPDULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(pyridin-4-ylmethyl)-5-[(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-(pyridin-4-ylmethyl)-5-[(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-N-(4-pyridinylmethyl)-5-[(2-thienylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6571926
• LogD (pH = 7.4): 0.8767304
• Log P: 2.5175636
• Molar Refractivity: 122.8866 cm^3
• Polarizability: 42.21293 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.68
• LOG S: -4.91
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6