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

• ChemBase ID: 349165
• Molecular Formular: C24H28FN5O
• Molecular Mass: 421.5104232
• Monoisotopic Mass: 421.22778876
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H28FN5O/c1-3-30-22-7-6-20(27-15-18-12-19(25)5-4-16(18)2)13-21(22)23(29-30)24(31)28-14-17-8-10-26-11-9-17/h4-5,8-12,20,27H,3,6-7,13-15H2,1-2H3,(H,28,31)
• InChIKey: AFVWHGVRBXUKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-5-[(5-fluoro-2-methylbenzyl)amino]-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.025865728
• LogD (pH = 7.4): 1.418016
• Log P: 3.2608056
• Molar Refractivity: 131.2543 cm^3
• Polarizability: 44.976555 Å^3
• Polar Surface Area: 71.84 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: 3.17
• LOG S: -5.67
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6