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

• ChemBase ID: 684635
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCO)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: OCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O2/c1-23-16-7-6-14(20-8-9-24)10-15(16)17(22-23)18(25)21-11-12-2-4-13(19)5-3-12/h2-5,14,20,24H,6-11H2,1H3,(H,21,25)
• InChIKey: OIYONQXLTOECFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9067242
• LogD (pH = 7.4): -0.5555277
• Log P: 1.1936735
• Molar Refractivity: 105.3011 cm^3
• Polarizability: 35.18475 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.19
• LOG S: -3.78
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6