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

• ChemBase ID: 614213
• Molecular Formular: C22H23F2N5O
• Molecular Mass: 411.4477264
• Monoisotopic Mass: 411.18706682
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(ccc(c1)F)F)C(=O)NCc1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1)F
• InChI: InChI=1S/C22H23F2N5O/c1-29-20-5-3-17(26-13-15-10-16(23)2-4-19(15)24)11-18(20)21(28-29)22(30)27-12-14-6-8-25-9-7-14/h2,4,6-10,17,26H,3,5,11-13H2,1H3,(H,27,30)
• InChIKey: YSEJIRROXLIJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37937766
• LogD (pH = 7.4): 1.4027381
• Log P: 2.5332782
• Molar Refractivity: 121.6809 cm^3
• Polarizability: 41.083843 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: 2.34
• LOG S: -5.52
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6