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

• ChemBase ID: 567541
• Molecular Formular: C22H23F2N5O
• Molecular Mass: 411.4477264
• Monoisotopic Mass: 411.18706682
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(c(F)ccc1)F)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cccc(c1F)F)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C22H23F2N5O/c1-29-19-6-5-16(26-13-15-3-2-4-18(23)20(15)24)11-17(19)21(28-29)22(30)27-12-14-7-9-25-10-8-14/h2-4,7-10,16,26H,5-6,11-13H2,1H3,(H,27,30)
• InChIKey: HQPDRWKSQRDVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.39051083
• LogD (pH = 7.4): 1.3864951
• Log P: 2.5332782
• Molar Refractivity: 121.6809 cm^3
• Polarizability: 41.081337 Å^3
• Polar Surface Area: 71.84 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: 2.27
• LOG S: -6.27
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6