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

• ChemBase ID: 387035
• Molecular Formular: C23H26FN5O
• Molecular Mass: 407.4838432
• Monoisotopic Mass: 407.2121387
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ccncc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(NCCc1ccncc1)CC2)C
• InChI: InChI=1S/C23H26FN5O/c1-29-21-7-6-19(26-13-10-16-8-11-25-12-9-16)14-20(21)22(28-29)23(30)27-15-17-2-4-18(24)5-3-17/h2-5,8-9,11-12,19,26H,6-7,10,13-15H2,1H3,(H,27,30)
• InChIKey: TYDYKQSQGDTJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.6792374
• Molar Refractivity: 126.2195 cm^3
• Polarizability: 43.140495 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.272029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7394899
• LogD (pH = 7.4): 0.3923443

供应商提供(Chembridge)

• Log P: 2.11
• LOG S: -5.71
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2