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

• ChemBase ID: 386855
• Molecular Formular: C21H31N5O2S
• Molecular Mass: 417.56814
• Monoisotopic Mass: 417.21984626
• SMILES: c12c(nn(c1CCC(C2)N(Cc1cscc1)C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1)Cc1cscc1
• InChI: InChI=1S/C21H31N5O2S/c1-24(14-16-5-12-29-15-16)17-3-4-19-18(13-17)20(23-25(19)2)21(27)22-6-7-26-8-10-28-11-9-26/h5,12,15,17H,3-4,6-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: ZOQGTOYMIIEXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.90775
• LogD (pH = 7.4): 0.24576059
• Log P: 1.7047076
• Molar Refractivity: 128.2865 cm^3
• Polarizability: 44.232105 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -3.06
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7