N-[(4-fluorophenyl)methyl]-5-(4-formyl-1,4-diazepan-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 353291
• Molecular Formular: C22H28FN5O2
• Molecular Mass: 413.4884232
• Monoisotopic Mass: 413.22270338
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C=O)CCC1)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H28FN5O2/c1-26-20-8-7-18(28-10-2-9-27(15-29)11-12-28)13-19(20)21(25-26)22(30)24-14-16-3-5-17(23)6-4-16/h3-6,15,18H,2,7-14H2,1H3,(H,24,30)
• InChIKey: XPOCOVYYVPKFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7742182
• LogD (pH = 7.4): 0.91381454
• Log P: 1.3520985
• Molar Refractivity: 124.9997 cm^3
• Polarizability: 42.410145 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.75
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4