N-[(2-fluorophenyl)methyl]-5-[(2-methoxyethyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 552336
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCOC)C(=O)NCc1c(F)cccc1
• Canonical SMILES: COCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-24-17-8-7-14(21-9-10-26-2)11-15(17)18(23-24)19(25)22-12-13-5-3-4-6-16(13)20/h3-6,14,21H,7-12H2,1-2H3,(H,22,25)
• InChIKey: HLMQWEFTHPICOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-5-[(2-methoxyethyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-5-[(2-methoxyethyl)amino]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-fluorobenzyl)-5-[(2-methoxyethyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.167702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2419604
• LogD (pH = 7.4): 0.15730546
• Log P: 1.8368001
• Molar Refractivity: 110.0523 cm^3
• Polarizability: 37.08762 Å^3
• Polar Surface Area: 68.18 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: 1.81
• LOG S: -4.22
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6