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

• ChemBase ID: 828844
• Molecular Formular: C21H31N5O2S
• Molecular Mass: 417.56814
• Monoisotopic Mass: 417.21984626
• SMILES: c12c(nn(c1CCC(C2)N(Cc1sccc1)C)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1)Cc1cccs1
• InChI: InChI=1S/C21H31N5O2S/c1-24(15-17-4-3-13-29-17)16-5-6-19-18(14-16)20(23-25(19)2)21(27)22-7-8-26-9-11-28-12-10-26/h3-4,13,16H,5-12,14-15H2,1-2H3,(H,22,27)
• InChIKey: MNNBLMQHYVYPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.56
• LOG S: -3.04
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -1.892951
• LogD (pH = 7.4): 0.1654407
• Log P: 1.837147
• Molar Refractivity: 128.0706 cm^3
• Polarizability: 44.234695 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.278425
• H Acceptors: 5
• H Donor: 1