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

• ChemBase ID: 695202
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: c12c(nn(c1CCC(C2)N(CCO)C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: OCCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O2/c1-23(9-10-25)15-7-8-17-16(11-15)18(22-24(17)2)19(26)21-12-13-3-5-14(20)6-4-13/h3-6,15,25H,7-12H2,1-2H3,(H,21,26)
• InChIKey: QMDZBXTZXUHTKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.251601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4153737
• LogD (pH = 7.4): 0.30302942
• Log P: 1.5767214
• Molar Refractivity: 110.5958 cm^3
• Polarizability: 37.017467 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.78
• LOG S: -3.86
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6