5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 818856
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1cccc(c1OC)OC)CC2)CC
• InChI: InChI=1S/C20H28N4O3/c1-5-24-16-10-9-14(11-15(16)18(23-24)20(25)21-2)22-12-13-7-6-8-17(26-3)19(13)27-4/h6-8,14,22H,5,9-12H2,1-4H3,(H,21,25)
• InChIKey: YKYXJMLHLSCKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(2,3-dimethoxybenzyl)amino]-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187351
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1638615
• LogD (pH = 7.4): 0.41681394
• Log P: 1.782539
• Molar Refractivity: 116.4674 cm^3
• Polarizability: 39.90963 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.77
• LOG S: -3.63
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 4